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IBS-ZINC05454738

 MMsINC code: MMs01949748
Type: Neutral
Formula: C14H9Cl2N3OS
SMILES:   Clc1ccc(cc1)C(=O)CSc1[nH]c2cc(Cl)cnc2n1
InChI:   InChI=1/C14H9Cl2N3OS/c15-9-3-1-8(2-4-9)12(20)7-21-14-18-11-5-10(16)6-17-13(11)19-14/h1-6H,7H2,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.218 g/mol  logS: -6.97447  SlogP: 4.2397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00278954  Sterimol/B1: 2.37446  Sterimol/B2: 2.37464  Sterimol/B3: 3.28874
  Sterimol/B4: 5.37718  Sterimol/L: 18.7655 
 
 Surface and Volume Properties
  Accessible surface: 547.068  Positive charged surface: 233.021  Negative charged surface: 314.046  Volume: 278
  Hydrophobic surface: 403.821  Hydrophilic surface: 143.247
 
 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.