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IBS-ZINC02329652

MMsINC code: MMs01834032

Type: Neutral
Formula: C13H12Cl2N2OS
SMILES:   Clc1ccc(cc1)Cc1sc(nc1)NC(=O)CCCl
InChI:   InChI=1/C13H12Cl2N2OS/c14-6-5-12(18)17-13-16-8-11(19-13)7-9-1-3-10(15)4-2-9/h1-4,8H,5-7H2,(H,16,17,18)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.224 g/mol  logS: -4.39568  SlogP: 3.95467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0901676  Sterimol/B1: 2.82937  Sterimol/B2: 4.294  Sterimol/B3: 4.51142
  Sterimol/B4: 5.15625  Sterimol/L: 17.5629 
 
 Surface and Volume Properties
  Accessible surface: 533.125  Positive charged surface: 263.062  Negative charged surface: 270.063  Volume: 268.75
  Hydrophobic surface: 395.092  Hydrophilic surface: 138.033
 
 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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Ions/Tautomers related molecules: no related molecules available.