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CHEMBLOCK-ZINC00099200

 MMsINC code: MMs00497479
Type: Neutral
Formula: C16H13ClN4OS
SMILES:   Clc1ccc(nc1)NC(=O)c1sc2nc3CCCc3cc2c1N
InChI:   InChI=1/C16H13ClN4OS/c17-9-4-5-12(19-7-9)21-15(22)14-13(18)10-6-8-2-1-3-11(8)20-16(10)23-14/h4-7H,1-3,18H2,(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.826 g/mol  logS: -4.59646  SlogP: 3.66784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00682852  Sterimol/B1: 2.56995  Sterimol/B2: 2.78555  Sterimol/B3: 2.91167
  Sterimol/B4: 5.50301  Sterimol/L: 19.4523 
 
 Surface and Volume Properties
  Accessible surface: 556.259  Positive charged surface: 311.244  Negative charged surface: 239.343  Volume: 295.125
  Hydrophobic surface: 438.88  Hydrophilic surface: 117.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.