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ENAMINE-ZINC02637240

 MMsINC code: MMs01266470
Type: Neutral
Formula: C19H21N3O5S
SMILES:   s1ccc(C(=O)N)c1NC(=O)COC(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C19H21N3O5S/c1-11(2)15(22-17(25)12-6-4-3-5-7-12)19(26)27-10-14(23)21-18-13(16(20)24)8-9-28-18/h3-9,11,15H,10H2,1-2H3,(H2,20,24)(H,21,23)(H,22,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=96.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -4.88349  SlogP: 1.7833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193282  Sterimol/B1: 2.27507  Sterimol/B2: 2.63616  Sterimol/B3: 3.77494
  Sterimol/B4: 7.4994  Sterimol/L: 20.4261 
 
 Surface and Volume Properties
  Accessible surface: 665.344  Positive charged surface: 379.694  Negative charged surface: 285.65  Volume: 360.5
  Hydrophobic surface: 450.066  Hydrophilic surface: 215.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.