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IBS-ZINC05164924

 MMsINC code: MMs01927265
Type: Tautomer
Formula: C10H6ClN3S
SMILES:   Clc1cc2c3ncnc(S)c3[nH]c2cc1
InChI:   InChI=1/C10H6ClN3S/c11-5-1-2-7-6(3-5)8-9(14-7)10(15)13-4-12-8/h1-4,14H,(H,12,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.698 g/mol  logS: -4.45665  SlogP: 3.0532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100688  Sterimol/B1: 2.35389  Sterimol/B2: 2.50766  Sterimol/B3: 3.46905
  Sterimol/B4: 4.94351  Sterimol/L: 12.4278 
 
 Surface and Volume Properties
  Accessible surface: 406.76  Positive charged surface: 181.052  Negative charged surface: 219.897  Volume: 194.25
  Hydrophobic surface: 259.354  Hydrophilic surface: 147.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01927264
IBS-ZINC05164924