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ENAMINE-ZINC03200887

 MMsINC code: MMs01304314
Type: Neutral
Formula: C22H17N3O3S
SMILES:   s1c2CCc3c(-c2nc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1)cccc3
InChI:   InChI=1/C22H17N3O3S/c26-18-11-12-19(27)25(18)15-8-5-14(6-9-15)21(28)24-22-23-20-16-4-2-1-3-13(16)7-10-17(20)29-22/h1-6,8-9H,7,10-12H2,(H,23,24,28)

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Potential Energy
Epot(MMFF94)=90.2929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.462 g/mol  logS: -5.98933  SlogP: 3.81434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152347  Sterimol/B1: 2.99046  Sterimol/B2: 3.60061  Sterimol/B3: 3.82213
  Sterimol/B4: 7.28967  Sterimol/L: 19.8615 
 
 Surface and Volume Properties
  Accessible surface: 658.395  Positive charged surface: 365.235  Negative charged surface: 293.16  Volume: 361.125
  Hydrophobic surface: 524.523  Hydrophilic surface: 133.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.