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IBS-ZINC05556491

 MMsINC code: MMs01955599
Type: Neutral
Formula: C19H15ClN4O2S
SMILES:   Clc1ccc(NC(=O)Nc2nc3CC(CC(=O)c3cn2)c2sccc2)cc1
InChI:   InChI=1/C19H15ClN4O2S/c20-12-3-5-13(6-4-12)22-19(26)24-18-21-10-14-15(23-18)8-11(9-16(14)25)17-2-1-7-27-17/h1-7,10-11H,8-9H2,(H2,21,22,23,24,26)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.874 g/mol  logS: -5.52516  SlogP: 4.74817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212421  Sterimol/B1: 2.86686  Sterimol/B2: 2.87316  Sterimol/B3: 4.29194
  Sterimol/B4: 6.28841  Sterimol/L: 21.4439 
 
 Surface and Volume Properties
  Accessible surface: 640.781  Positive charged surface: 341.793  Negative charged surface: 298.989  Volume: 342.375
  Hydrophobic surface: 502.384  Hydrophilic surface: 138.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.