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PUBCHEM-ZINC05205610

 MMsINC code: MMs03223856
Type: Neutral
Formula: C19H19ClN2O2S2
SMILES:   Clc1ccc(SCCC(=O)N\N=C\c2ccc(OC3CSC3)cc2)cc1
InChI:   InChI=1/C19H19ClN2O2S2/c20-15-3-7-18(8-4-15)26-10-9-19(23)22-21-11-14-1-5-16(6-2-14)24-17-12-25-13-17/h1-8,11,17H,9-10,12-13H2,(H,22,23)/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.958 g/mol  logS: -6.3933  SlogP: 4.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00930025  Sterimol/B1: 2.55748  Sterimol/B2: 3.23451  Sterimol/B3: 3.36083
  Sterimol/B4: 8.13068  Sterimol/L: 22.2033 
 
 Surface and Volume Properties
  Accessible surface: 704.031  Positive charged surface: 292.206  Negative charged surface: 327.587  Volume: 365.75
  Hydrophobic surface: 501.184  Hydrophilic surface: 202.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.