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ENAMINE-ZINC06110605

 MMsINC code: MMs01656408
Type: Neutral
Formula: C19H21N3O2S2
SMILES:   s1cccc1C(NC(=O)CN1C=Nc2sc3CC(CCc3c2C1=O)C)C
InChI:   InChI=1/C19H21N3O2S2/c1-11-5-6-13-15(8-11)26-18-17(13)19(24)22(10-20-18)9-16(23)21-12(2)14-4-3-7-25-14/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,21,23)/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=36.8753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.528 g/mol  logS: -5.62513  SlogP: 4.02284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483978  Sterimol/B1: 3.23694  Sterimol/B2: 3.2517  Sterimol/B3: 4.07207
  Sterimol/B4: 7.00914  Sterimol/L: 18.6578 
 
 Surface and Volume Properties
  Accessible surface: 641.957  Positive charged surface: 386.891  Negative charged surface: 255.066  Volume: 354.625
  Hydrophobic surface: 503.442  Hydrophilic surface: 138.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.