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IFLAB-ZINC05255637

 MMsINC code: MMs02085478
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C#N)c1NC(=O)c1cc(SCC)ccc1
InChI:   InChI=1/C19H19N3O3S2/c1-3-26-13-6-4-5-12(9-13)17(23)21-18-15(10-20)14-7-8-22(19(24)25-2)11-16(14)27-18/h4-6,9H,3,7-8,11H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=65.2841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.47317  SlogP: 4.37495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184137  Sterimol/B1: 3.37119  Sterimol/B2: 3.44359  Sterimol/B3: 3.66919
  Sterimol/B4: 7.82422  Sterimol/L: 21.5416 
 
 Surface and Volume Properties
  Accessible surface: 671.889  Positive charged surface: 424.52  Negative charged surface: 247.369  Volume: 362.125
  Hydrophobic surface: 472.098  Hydrophilic surface: 199.791
 
 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.