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IBS-ZINC05309701

 MMsINC code: MMs01938091
Type: Neutral
Formula: C16H14Cl2N4OS
SMILES:   Clc1cc(cc(C)c1NC(=O)CSc1[nH]c2cc(Cl)cnc2n1)C
InChI:   InChI=1/C16H14Cl2N4OS/c1-8-3-9(2)14(11(18)4-8)21-13(23)7-24-16-20-12-5-10(17)6-19-15(12)22-16/h3-6H,7H2,1-2H3,(H,21,23)(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.287 g/mol  logS: -7.50604  SlogP: 4.61234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397565  Sterimol/B1: 3.52624  Sterimol/B2: 4.02733  Sterimol/B3: 4.05084
  Sterimol/B4: 5.04835  Sterimol/L: 20.6627 
 
 Surface and Volume Properties
  Accessible surface: 616.743  Positive charged surface: 305.022  Negative charged surface: 311.72  Volume: 323.625
  Hydrophobic surface: 470.501  Hydrophilic surface: 146.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.