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CHEMBLOCK-ZINC00050023

 MMsINC code: MMs00488573
Type: Neutral
Formula: C10H8ClNO3S
SMILES:   Clc1cc2N(C(OCC)=O)C(=S)Oc2cc1
InChI:   InChI=1/C10H8ClNO3S/c1-2-14-9(13)12-7-5-6(11)3-4-8(7)15-10(12)16/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.697 g/mol  logS: -4.83528  SlogP: 2.9802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123179  Sterimol/B1: 2.3756  Sterimol/B2: 2.37706  Sterimol/B3: 4.97163
  Sterimol/B4: 5.05464  Sterimol/L: 13.7352 
 
 Surface and Volume Properties
  Accessible surface: 434.801  Positive charged surface: 201.486  Negative charged surface: 233.314  Volume: 211.875
  Hydrophobic surface: 295.841  Hydrophilic surface: 138.96
 
 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.