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CHEMBLOCK-ZINC01438695

 MMsINC code: MMs00525885
Type: Neutral
Formula: C13H14ClN3O2S
SMILES:   Clc1cc(NC(=O)Cn2ccnc2SC)c(OC)cc1
InChI:   InChI=1/C13H14ClN3O2S/c1-19-11-4-3-9(14)7-10(11)16-12(18)8-17-6-5-15-13(17)20-2/h3-7H,8H2,1-2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.793 g/mol  logS: -4.28735  SlogP: 3.1721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132979  Sterimol/B1: 2.42078  Sterimol/B2: 3.42056  Sterimol/B3: 4.67341
  Sterimol/B4: 7.81742  Sterimol/L: 13.8377 
 
 Surface and Volume Properties
  Accessible surface: 534.712  Positive charged surface: 328.648  Negative charged surface: 206.064  Volume: 275.375
  Hydrophobic surface: 435.661  Hydrophilic surface: 99.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.