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ENAMINE-ZINC06851416

 MMsINC code: MMs01706344
Type: Neutral
Formula: C19H15ClN4O2S
SMILES:   Clc1cc(NC(=O)CSc2oc(nn2)-c2cc(cc(c2)C)C)ccc1C#N
InChI:   InChI=1/C19H15ClN4O2S/c1-11-5-12(2)7-14(6-11)18-23-24-19(26-18)27-10-17(25)22-15-4-3-13(9-21)16(20)8-15/h3-8H,10H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.874 g/mol  logS: -9.00454  SlogP: 4.60932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0082578  Sterimol/B1: 2.24453  Sterimol/B2: 2.5472  Sterimol/B3: 3.75497
  Sterimol/B4: 7.29386  Sterimol/L: 22.5514 
 
 Surface and Volume Properties
  Accessible surface: 672.981  Positive charged surface: 324.074  Negative charged surface: 348.907  Volume: 352.875
  Hydrophobic surface: 453.643  Hydrophilic surface: 219.338
 
 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.