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MAYBRIDGE-ZINC04364703

 MMsINC code: MMs02171326
Type: Neutral
Formula: C15H17ClN2O3S
SMILES:   Clc1cc(NC(=O)NCCSCc2occc2)c(OC)cc1
InChI:   InChI=1/C15H17ClN2O3S/c1-20-14-5-4-11(16)9-13(14)18-15(19)17-6-8-22-10-12-3-2-7-21-12/h2-5,7,9H,6,8,10H2,1H3,(H2,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.831 g/mol  logS: -4.72421  SlogP: 4.2629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174384  Sterimol/B1: 2.56043  Sterimol/B2: 3.12264  Sterimol/B3: 3.20838
  Sterimol/B4: 8.59555  Sterimol/L: 19.2268 
 
 Surface and Volume Properties
  Accessible surface: 612.939  Positive charged surface: 358.943  Negative charged surface: 253.996  Volume: 305.125
  Hydrophobic surface: 494.369  Hydrophilic surface: 118.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.