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OAKWOOD-ZINC02511424

 MMsINC code: MMs02544084
Type: Neutral
Formula: C9H6Cl2N2S
SMILES:   Clc1ccc(cc1)-c1sc(nn1)CCl
InChI:   InChI=1/C9H6Cl2N2S/c10-5-8-12-13-9(14-8)6-1-3-7(11)4-2-6/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.133 g/mol  logS: -4.71196  SlogP: 3.8637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0161272  Sterimol/B1: 2.26584  Sterimol/B2: 2.47174  Sterimol/B3: 3.60346
  Sterimol/B4: 5.00403  Sterimol/L: 14.5755 
 
 Surface and Volume Properties
  Accessible surface: 415.321  Positive charged surface: 140.611  Negative charged surface: 274.71  Volume: 196.625
  Hydrophobic surface: 290.27  Hydrophilic surface: 125.051
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.