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PUBCHEM-ZINC01119724

 MMsINC code: MMs02773986
Type: Neutral
Formula: C27H31N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(CC)C)c1ccccc1CC)c1ccccc1
InChI:   InChI=1/C27H31N3O4S/c1-4-20(3)28-27(32)23-16-10-11-17-24(23)29-26(31)19-30(25-18-12-9-13-21(25)5-2)35(33,34)22-14-7-6-8-15-22/h6-18,20H,4-5,19H2,1-3H3,(H,28,32)(H,29,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.628 g/mol  logS: -6.79674  SlogP: 4.61127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188967  Sterimol/B1: 2.30273  Sterimol/B2: 3.41227  Sterimol/B3: 7.24651
  Sterimol/B4: 10.8319  Sterimol/L: 16.295 
 
 Surface and Volume Properties
  Accessible surface: 772.383  Positive charged surface: 460.406  Negative charged surface: 311.978  Volume: 474.875
  Hydrophobic surface: 625.017  Hydrophilic surface: 147.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.