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PUBCHEM-ZINC00609773

 MMsINC code: MMs02712069
Type: Neutral
Formula: C16H15ClN2O2S
SMILES:   Clc1ccc(cc1)CNC(=S)Nc1cc2OCCOc2cc1
InChI:   InChI=1/C16H15ClN2O2S/c17-12-3-1-11(2-4-12)10-18-16(22)19-13-5-6-14-15(9-13)21-8-7-20-14/h1-6,9H,7-8,10H2,(H2,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.827 g/mol  logS: -5.39662  SlogP: 3.8642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307745  Sterimol/B1: 2.58074  Sterimol/B2: 3.22276  Sterimol/B3: 4.26911
  Sterimol/B4: 4.8146  Sterimol/L: 19.4762 
 
 Surface and Volume Properties
  Accessible surface: 571.871  Positive charged surface: 328.248  Negative charged surface: 243.622  Volume: 297.75
  Hydrophobic surface: 458.161  Hydrophilic surface: 113.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.