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ENAMINE-ZINC06657828

 MMsINC code: MMs01695018
Type: Neutral
Formula: C18H21N3OS2
SMILES:   s1cccc1CCC(=O)NC(CCSC)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H21N3OS2/c1-23-12-10-16(18-20-14-6-2-3-7-15(14)21-18)19-17(22)9-8-13-5-4-11-24-13/h2-7,11,16H,8-10,12H2,1H3,(H,19,22)(H,20,21)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=38.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.518 g/mol  logS: -4.49414  SlogP: 4.26307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716554  Sterimol/B1: 2.46095  Sterimol/B2: 3.87351  Sterimol/B3: 3.96756
  Sterimol/B4: 10.8485  Sterimol/L: 17.7924 
 
 Surface and Volume Properties
  Accessible surface: 651.468  Positive charged surface: 365.581  Negative charged surface: 285.887  Volume: 343.25
  Hydrophobic surface: 540.359  Hydrophilic surface: 111.109
 
 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: 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.