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ASINEX-ZINC04902475

 MMsINC code: MMs00399428
Type: Neutral
Formula: C21H13Cl2NOS
SMILES:   Clc1c2c(sc1C(=O)Nc1ccccc1-c1ccccc1)cc(Cl)cc2
InChI:   InChI=1/C21H13Cl2NOS/c22-14-10-11-16-18(12-14)26-20(19(16)23)21(25)24-17-9-5-4-8-15(17)13-6-2-1-3-7-13/h1-12H,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.313 g/mol  logS: -8.90318  SlogP: 7.1274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306037  Sterimol/B1: 2.5489  Sterimol/B2: 2.81806  Sterimol/B3: 3.32799
  Sterimol/B4: 9.46695  Sterimol/L: 16.5016 
 
 Surface and Volume Properties
  Accessible surface: 610.473  Positive charged surface: 246.167  Negative charged surface: 354.957  Volume: 349
  Hydrophobic surface: 587.804  Hydrophilic surface: 22.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.