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ENAMINE-ZINC05308560

 MMsINC code: MMs01607425
Type: Neutral
Formula: C21H20N2O3S2
SMILES:   s1c2CCCc2cc1C(OCc1nc(sc1)CC(=O)Nc1ccc(cc1)C)=O
InChI:   InChI=1/C21H20N2O3S2/c1-13-5-7-15(8-6-13)22-19(24)10-20-23-16(12-27-20)11-26-21(25)18-9-14-3-2-4-17(14)28-18/h5-9,12H,2-4,10-11H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=96.5943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -5.27452  SlogP: 4.80623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334979  Sterimol/B1: 2.41155  Sterimol/B2: 3.74048  Sterimol/B3: 4.81889
  Sterimol/B4: 7.60362  Sterimol/L: 22.5509 
 
 Surface and Volume Properties
  Accessible surface: 714.528  Positive charged surface: 428.884  Negative charged surface: 285.643  Volume: 377.125
  Hydrophobic surface: 615.416  Hydrophilic surface: 99.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.