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CHEMDIV-ZINC06802413

 MMsINC code: MMs01029466
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S1CCN(c2cc(ccc12)C(=O)Nc1cc(ccc1)C(=O)C)Cc1ccc(cc1)C
InChI:   InChI=1/C25H24N2O2S/c1-17-6-8-19(9-7-17)16-27-12-13-30-24-11-10-21(15-23(24)27)25(29)26-22-5-3-4-20(14-22)18(2)28/h3-11,14-15H,12-13,16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -7.00661  SlogP: 5.82862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339733  Sterimol/B1: 2.63619  Sterimol/B2: 2.93556  Sterimol/B3: 4.18851
  Sterimol/B4: 9.86786  Sterimol/L: 18.7582 
 
 Surface and Volume Properties
  Accessible surface: 710.888  Positive charged surface: 409.436  Negative charged surface: 301.453  Volume: 404.75
  Hydrophobic surface: 582.488  Hydrophilic surface: 128.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.