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CHEMBLOCK-ZINC04494570

 MMsINC code: MMs00554388
Type: Neutral
Formula: C18H12Cl2N2OS
SMILES:   Clc1c(cccc1Cl)\C=C\1/Sc2n(c3c(n2)c(cc(c3)C)C)C/1=O
InChI:   InChI=1/C18H12Cl2N2OS/c1-9-6-10(2)16-13(7-9)22-17(23)14(24-18(22)21-16)8-11-4-3-5-12(19)15(11)20/h3-8H,1-2H3/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.279 g/mol  logS: -7.70441  SlogP: 5.74694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337673  Sterimol/B1: 2.04701  Sterimol/B2: 3.45603  Sterimol/B3: 3.56663
  Sterimol/B4: 8.5417  Sterimol/L: 16.6432 
 
 Surface and Volume Properties
  Accessible surface: 577.345  Positive charged surface: 252.676  Negative charged surface: 324.668  Volume: 319.375
  Hydrophobic surface: 522.98  Hydrophilic surface: 54.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.