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IBS-ZINC02450821

MMsINC code: MMs01868418

Type: Neutral
Formula: C17H15Cl2N3S
SMILES:   Clc1cc(ccc1)-c1nnc(SCc2cc(Cl)ccc2)n1CC
InChI:   InChI=1/C17H15Cl2N3S/c1-2-22-16(13-6-4-8-15(19)10-13)20-21-17(22)23-11-12-5-3-7-14(18)9-12/h3-10H,2,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.3 g/mol  logS: -7.74988  SlogP: 6.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439242  Sterimol/B1: 2.44499  Sterimol/B2: 3.37407  Sterimol/B3: 4.83089
  Sterimol/B4: 6.80014  Sterimol/L: 18.1719 
 
 Surface and Volume Properties
  Accessible surface: 597.869  Positive charged surface: 267.57  Negative charged surface: 330.299  Volume: 324.125
  Hydrophobic surface: 511.863  Hydrophilic surface: 86.006
 
 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.