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ENAMINE-ZINC03563081

 MMsINC code: MMs01509937
Type: Neutral
Formula: C21H17N3O4S
SMILES:   S(CC(=O)c1cc2NC(=O)COc2cc1)C1=Nc2c(cccc2)C(=O)N1CC=C
InChI:   InChI=1/C21H17N3O4S/c1-2-9-24-20(27)14-5-3-4-6-15(14)23-21(24)29-12-17(25)13-7-8-18-16(10-13)22-19(26)11-28-18/h2-8,10H,1,9,11-12H2,(H,22,26)

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Potential Energy
Epot(MMFF94)=78.0765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.45 g/mol  logS: -6.13009  SlogP: 3.2629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161498  Sterimol/B1: 2.097  Sterimol/B2: 2.43077  Sterimol/B3: 3.70563
  Sterimol/B4: 10.5848  Sterimol/L: 18.5782 
 
 Surface and Volume Properties
  Accessible surface: 649.553  Positive charged surface: 379.572  Negative charged surface: 269.982  Volume: 363.75
  Hydrophobic surface: 422.291  Hydrophilic surface: 227.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.