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ASINEX-ZINC00814030

 MMsINC code: MMs00177367
Type: Neutral
Formula: C17H14ClN3O3S
SMILES:   Clc1cc(C(=O)Nc2sc3cc(NC(=O)C)ccc3n2)c(OC)cc1
InChI:   InChI=1/C17H14ClN3O3S/c1-9(22)19-11-4-5-13-15(8-11)25-17(20-13)21-16(23)12-7-10(18)3-6-14(12)24-2/h3-8H,1-2H3,(H,19,22)(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.836 g/mol  logS: -5.63584  SlogP: 4.169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00533599  Sterimol/B1: 2.52944  Sterimol/B2: 2.59559  Sterimol/B3: 5.46299
  Sterimol/B4: 5.68628  Sterimol/L: 19.0632 
 
 Surface and Volume Properties
  Accessible surface: 611.751  Positive charged surface: 333.445  Negative charged surface: 278.306  Volume: 320.5
  Hydrophobic surface: 492.764  Hydrophilic surface: 118.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.