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ENAMINE-ZINC06110611

 MMsINC code: MMs01656409
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-/m0/s1

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Potential Energy
Epot(MMFF94)=36.9954 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: 0.0454046  Sterimol/B1: 3.31283  Sterimol/B2: 3.48644  Sterimol/B3: 3.79987
  Sterimol/B4: 6.93094  Sterimol/L: 19.0772 
 
 Surface and Volume Properties
  Accessible surface: 636.112  Positive charged surface: 384.448  Negative charged surface: 251.664  Volume: 355.5
  Hydrophobic surface: 498.098  Hydrophilic surface: 138.014
 
 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.