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PUBCHEM-ZINC05890456

 MMsINC code: MMs03431403
Type: Neutral
Formula: C15H15ClN4O2S
SMILES:   Clc1cc(Sc2n(C)c(nc2C(C#N)C)COC(=O)N)ccc1
InChI:   InChI=1/C15H15ClN4O2S/c1-9(7-17)13-14(23-11-5-3-4-10(16)6-11)20(2)12(19-13)8-22-15(18)21/h3-6,9H,8H2,1-2H3,(H2,18,21)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.83 g/mol  logS: -4.70177  SlogP: 4.07268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208382  Sterimol/B1: 2.1629  Sterimol/B2: 3.90622  Sterimol/B3: 5.8456
  Sterimol/B4: 8.73786  Sterimol/L: 13.8654 
 
 Surface and Volume Properties
  Accessible surface: 577.936  Positive charged surface: 309.269  Negative charged surface: 268.668  Volume: 309.75
  Hydrophobic surface: 350.708  Hydrophilic surface: 227.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.