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CHEMBLOCK-ZINC04619850

 MMsINC code: MMs00562921
Type: Neutral
Formula: C13H10ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nc(on1)CSC=1NC(=O)C=C(N=1)N
InChI:   InChI=1/C13H10ClN5O2S/c14-8-3-1-7(2-4-8)12-18-11(21-19-12)6-22-13-16-9(15)5-10(20)17-13/h1-5H,6H2,(H3,15,16,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.775 g/mol  logS: -6.0616  SlogP: 2.1755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546928  Sterimol/B1: 2.78736  Sterimol/B2: 3.64111  Sterimol/B3: 4.51999
  Sterimol/B4: 5.13538  Sterimol/L: 18.6718 
 
 Surface and Volume Properties
  Accessible surface: 553.865  Positive charged surface: 267.12  Negative charged surface: 286.745  Volume: 273.625
  Hydrophobic surface: 297.544  Hydrophilic surface: 256.321
 
 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.