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ENAMINE-ZINC03592201

 MMsINC code: MMs01519079
Type: Neutral
Formula: C19H21N3O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)CCN1C(=O)C2C(CCCC2)C1=O)C
InChI:   InChI=1/C19H21N3O3S/c1-11-6-7-14-15(10-11)26-19(20-14)21-16(23)8-9-22-17(24)12-4-2-3-5-13(12)18(22)25/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,20,21,23)/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=30.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -4.92817  SlogP: 3.10852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295275  Sterimol/B1: 3.91725  Sterimol/B2: 3.94927  Sterimol/B3: 4.05243
  Sterimol/B4: 4.33532  Sterimol/L: 20.9515 
 
 Surface and Volume Properties
  Accessible surface: 634.234  Positive charged surface: 396.825  Negative charged surface: 237.41  Volume: 342
  Hydrophobic surface: 490.731  Hydrophilic surface: 143.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.