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NIH-ZINC06577176

 MMsINC code: MMs02541453
Type: Neutral
Formula: C25H29N3O2S
SMILES:   s1ccc(-n2cccc2)c1C(=O)N1CCC(CC1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C25H29N3O2S/c1-19(9-10-20-7-3-2-4-8-20)26-24(29)21-11-16-28(17-12-21)25(30)23-22(13-18-31-23)27-14-5-6-15-27/h2-8,13-15,18-19,21H,9-12,16-17H2,1H3,(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.592 g/mol  logS: -4.23256  SlogP: 4.52847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632555  Sterimol/B1: 2.1596  Sterimol/B2: 2.47094  Sterimol/B3: 6.86727
  Sterimol/B4: 8.04897  Sterimol/L: 21.3647 
 
 Surface and Volume Properties
  Accessible surface: 743.163  Positive charged surface: 437.129  Negative charged surface: 306.034  Volume: 428.5
  Hydrophobic surface: 646.543  Hydrophilic surface: 96.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.