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ENAMINE-ZINC03330990

 MMsINC code: MMs01376658
Type: Neutral
Formula: C25H22N4O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(NC(=O)C)cc1)c1c2ncccc2ccc1)c1ccccc1
InChI:   InChI=1/C25H22N4O4S/c1-18(30)27-20-12-14-21(15-13-20)28-24(31)17-29(34(32,33)22-9-3-2-4-10-22)23-11-5-7-19-8-6-16-26-25(19)23/h2-16H,17H2,1H3,(H,27,30)(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.541 g/mol  logS: -5.91672  SlogP: 4.0272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227499  Sterimol/B1: 4.55765  Sterimol/B2: 4.58732  Sterimol/B3: 5.96675
  Sterimol/B4: 6.51078  Sterimol/L: 17.3182 
 
 Surface and Volume Properties
  Accessible surface: 696.034  Positive charged surface: 403.491  Negative charged surface: 288.611  Volume: 429.375
  Hydrophobic surface: 565.33  Hydrophilic surface: 130.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.