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PUBCHEM-ZINC02951951

 MMsINC code: MMs02965660
Type: Neutral
Formula: C18H16Cl5N3O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(NC(=S)Nc1ccc(OCC)cc1)C(Cl)(Cl)Cl
InChI:   InChI=1/C18H16Cl5N3O2S/c1-2-28-12-6-4-11(5-7-12)24-17(29)26-16(18(21,22)23)25-15(27)13-8-3-10(19)9-14(13)20/h3-9,16H,2H2,1H3,(H,25,27)(H2,24,26,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.676 g/mol  logS: -8.71996  SlogP: 6.2247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603543  Sterimol/B1: 4.15323  Sterimol/B2: 4.24314  Sterimol/B3: 4.49441
  Sterimol/B4: 8.45716  Sterimol/L: 19.6057 
 
 Surface and Volume Properties
  Accessible surface: 727.596  Positive charged surface: 273.48  Negative charged surface: 454.116  Volume: 407.5
  Hydrophobic surface: 463.865  Hydrophilic surface: 263.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.