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CHEMBRIDGE-ZINC01636434

 MMsINC code: MMs00694809
Type: Neutral
Formula: C17H13Cl2N3OS
SMILES:   Clc1cc(Cl)ccc1Nc1sc(C(=O)Nc2ccccc2)c(n1)C
InChI:   InChI=1/C17H13Cl2N3OS/c1-10-15(16(23)21-12-5-3-2-4-6-12)24-17(20-10)22-14-8-7-11(18)9-13(14)19/h2-9H,1H3,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.283 g/mol  logS: -6.38145  SlogP: 5.75422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297658  Sterimol/B1: 2.29919  Sterimol/B2: 3.08186  Sterimol/B3: 3.57075
  Sterimol/B4: 9.66863  Sterimol/L: 16.9663 
 
 Surface and Volume Properties
  Accessible surface: 599.666  Positive charged surface: 268.222  Negative charged surface: 331.444  Volume: 323
  Hydrophobic surface: 528.33  Hydrophilic surface: 71.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.