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ENAMINE-ZINC06589620

 MMsINC code: MMs01680704
Type: Neutral
Formula: C21H24N2O3S
SMILES:   S(CC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H24N2O3S/c1-26-16-10-12-17(13-11-16)27-14-20(24)23-19-9-5-4-8-18(19)21(25)22-15-6-2-3-7-15/h4-5,8-13,15H,2-3,6-7,14H2,1H3,(H,22,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -5.55514  SlogP: 4.0984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251369  Sterimol/B1: 2.3483  Sterimol/B2: 2.65134  Sterimol/B3: 4.23909
  Sterimol/B4: 10.0365  Sterimol/L: 19.0544 
 
 Surface and Volume Properties
  Accessible surface: 686.128  Positive charged surface: 447.873  Negative charged surface: 238.255  Volume: 370.125
  Hydrophobic surface: 584.615  Hydrophilic surface: 101.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.