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PUBCHEM-ZINC00638187

 MMsINC code: MMs02717431
Type: Neutral
Formula: C30H29N3O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C)c1cc
ccc1)C
InChI:   InChI=1/C30H29N3O4S/c1-22(24-13-7-4-8-14-24)31-30(35)27-15-9-10-16-28(27)32-29(34)25-17-19-26(20-18-25)33(38(2,36)37)21-23-11-5-3-6-12-23/h3-20,22H,21H2,1-2H3,(H,31,35)(H,32,34)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.645 g/mol  logS: -7.27757  SlogP: 5.758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808681  Sterimol/B1: 3.17184  Sterimol/B2: 4.54124  Sterimol/B3: 7.47314
  Sterimol/B4: 8.77663  Sterimol/L: 21.3447 
 
 Surface and Volume Properties
  Accessible surface: 821.251  Positive charged surface: 447.46  Negative charged surface: 373.792  Volume: 500.375
  Hydrophobic surface: 682.604  Hydrophilic surface: 138.647
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.