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MAYBRIDGE-ZINC01034217

 MMsINC code: MMs02150669
Type: Neutral
Formula: C15H14ClN7O2S
SMILES:   Clc1ccc(NC(=S)NNC(=O)CN2c3n(ncn3)C(=O)C=C2C)cc1
InChI:   InChI=1/C15H14ClN7O2S/c1-9-6-13(25)23-15(17-8-18-23)22(9)7-12(24)20-21-14(26)19-11-4-2-10(16)3-5-11/h2-6,8H,7H2,1H3,(H,20,24)(H2,19,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.843 g/mol  logS: -5.41292  SlogP: 1.3133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443254  Sterimol/B1: 2.2532  Sterimol/B2: 3.3595  Sterimol/B3: 4.59293
  Sterimol/B4: 8.10919  Sterimol/L: 19.7953 
 
 Surface and Volume Properties
  Accessible surface: 620.675  Positive charged surface: 299.09  Negative charged surface: 321.585  Volume: 326.375
  Hydrophobic surface: 350.54  Hydrophilic surface: 270.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.