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OAKWOOD-ZINC02541393

 MMsINC code: MMs02545625
Type: Neutral
Formula: C14H11ClN2OS
SMILES:   Clc1ncnc2c1sc(c2)-c1ccc(OCC)cc1
InChI:   InChI=1/C14H11ClN2OS/c1-2-18-10-5-3-9(4-6-10)12-7-11-13(19-12)14(15)17-8-16-11/h3-8H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.774 g/mol  logS: -5.57529  SlogP: 4.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00598572  Sterimol/B1: 2.37441  Sterimol/B2: 2.37608  Sterimol/B3: 3.36188
  Sterimol/B4: 4.85839  Sterimol/L: 16.461 
 
 Surface and Volume Properties
  Accessible surface: 504.952  Positive charged surface: 260.859  Negative charged surface: 244.094  Volume: 257.625
  Hydrophobic surface: 391.92  Hydrophilic surface: 113.032
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.