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IBS-ZINC04877888

 MMsINC code: MMs01904409
Type: Neutral
Formula: C17H9Cl2N3OS
SMILES:   Clc1ccccc1-c1n2c(S\C(=C/c3ccc(Cl)cc3)\C2=O)nn1
InChI:   InChI=1/C17H9Cl2N3OS/c18-11-7-5-10(6-8-11)9-14-16(23)22-15(20-21-17(22)24-14)12-3-1-2-4-13(12)19/h1-9H/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.251 g/mol  logS: -7.93448  SlogP: 5.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851723  Sterimol/B1: 2.20827  Sterimol/B2: 3.84407  Sterimol/B3: 5.08763
  Sterimol/B4: 8.06257  Sterimol/L: 13.4215 
 
 Surface and Volume Properties
  Accessible surface: 563.383  Positive charged surface: 211.63  Negative charged surface: 351.753  Volume: 307
  Hydrophobic surface: 497.352  Hydrophilic surface: 66.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.