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IBS-ZINC01248442

 MMsINC code: MMs01763906
Type: Neutral
Formula: C16H12Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)CSc1[nH]c2c(n1)cc(OC)cc2
InChI:   InChI=1/C16H12Cl2N2O2S/c1-22-10-3-5-13-14(7-10)20-16(19-13)23-8-15(21)11-4-2-9(17)6-12(11)18/h2-7H,8H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.256 g/mol  logS: -7.04593  SlogP: 4.8533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00402538  Sterimol/B1: 2.37454  Sterimol/B2: 2.37701  Sterimol/B3: 3.1382
  Sterimol/B4: 6.45821  Sterimol/L: 18.2608 
 
 Surface and Volume Properties
  Accessible surface: 595.798  Positive charged surface: 293.331  Negative charged surface: 302.467  Volume: 309.75
  Hydrophobic surface: 471.528  Hydrophilic surface: 124.27
 
 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.