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PUBCHEM-ZINC06768085

 MMsINC code: MMs03858008
Type: Neutral
Formula: C27H31N3O4S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1)C)c1cc(cc(c1)
C)C)C
InChI:   InChI=1/C27H31N3O4S/c1-18-15-19(2)17-23(16-18)30(35(5,33)34)21(4)26(31)29-25-14-10-9-13-24(25)27(32)28-20(3)22-11-7-6-8-12-22/h6-17,20-21H,1-5H3,(H,28,32)(H,29,31)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.628 g/mol  logS: -6.81116  SlogP: 4.68314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848972  Sterimol/B1: 2.50737  Sterimol/B2: 3.92083  Sterimol/B3: 6.55658
  Sterimol/B4: 8.76742  Sterimol/L: 20.3688 
 
 Surface and Volume Properties
  Accessible surface: 801.736  Positive charged surface: 457.949  Negative charged surface: 343.787  Volume: 472.75
  Hydrophobic surface: 673.838  Hydrophilic surface: 127.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.