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ENAMINE-ZINC01056391

 MMsINC code: MMs01237751
Type: Neutral
Formula: C19H17ClN2O3S2
SMILES:   Clc1c2c(sc1C(=O)N1CCN(S(=O)(=O)c3ccccc3)CC1)cccc2
InChI:   InChI=1/C19H17ClN2O3S2/c20-17-15-8-4-5-9-16(15)26-18(17)19(23)21-10-12-22(13-11-21)27(24,25)14-6-2-1-3-7-14/h1-9H,10-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.941 g/mol  logS: -5.6694  SlogP: 3.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881627  Sterimol/B1: 3.12768  Sterimol/B2: 3.82957  Sterimol/B3: 5.47745
  Sterimol/B4: 7.0391  Sterimol/L: 17.2336 
 
 Surface and Volume Properties
  Accessible surface: 622.199  Positive charged surface: 303.663  Negative charged surface: 313.415  Volume: 357.375
  Hydrophobic surface: 543.071  Hydrophilic surface: 79.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.