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PUBCHEM-ZINC03870503

 MMsINC code: MMs03079653
Type: Neutral
Formula: C27H32N4O6S
SMILES:   S(=O)(=O)(NCC(O)CNC(=O)C(NC(=O)c1ccncc1)CC(C)C)c1ccc(Oc2cccc
c2)cc1
InChI:   InChI=1/C27H32N4O6S/c1-19(2)16-25(31-26(33)20-12-14-28-15-13-20)27(34)29-17-21(32)18-30-38(35,36)24-10-8-23(9-11-24)37-22-6-4-3-5-7-22/h3-15,19,21,25,30,32H,16-18H2,1-2H3,(H,29,34)(H,31,33)/t21-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.641 g/mol  logS: -5.21735  SlogP: 2.474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051462  Sterimol/B1: 1.969  Sterimol/B2: 3.80341  Sterimol/B3: 6.67046
  Sterimol/B4: 9.12539  Sterimol/L: 23.1098 
 
 Surface and Volume Properties
  Accessible surface: 886.952  Positive charged surface: 540.781  Negative charged surface: 346.171  Volume: 501.25
  Hydrophobic surface: 658.024  Hydrophilic surface: 228.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.