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ENAMINE-ZINC06460967

 MMsINC code: MMs01663550
Type: Neutral
Formula: C21H20N2O3S
SMILES:   s1cccc1C(NC(=O)COc1ccccc1C(=O)Nc1ccccc1)C
InChI:   InChI=1/C21H20N2O3S/c1-15(19-12-7-13-27-19)22-20(24)14-26-18-11-6-5-10-17(18)21(25)23-16-8-3-2-4-9-16/h2-13,15H,14H2,1H3,(H,22,24)(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.4796  SlogP: 4.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344892  Sterimol/B1: 2.11817  Sterimol/B2: 4.56558  Sterimol/B3: 5.11825
  Sterimol/B4: 8.53064  Sterimol/L: 19.1598 
 
 Surface and Volume Properties
  Accessible surface: 667.668  Positive charged surface: 369.4  Negative charged surface: 298.268  Volume: 361.875
  Hydrophobic surface: 580.333  Hydrophilic surface: 87.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.