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OTAVA-ZINC00953326

 MMsINC code: MMs02557908
Type: Neutral
Formula: C19H27N3O6S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC1OCCC1)c1ccc(NC(OC)=O)cc1
InChI:   InChI=1/C19H27N3O6S/c1-27-19(24)21-15-6-8-17(9-7-15)29(25,26)22-10-2-4-14(13-22)18(23)20-12-16-5-3-11-28-16/h6-9,14,16H,2-5,10-13H2,1H3,(H,20,23)(H,21,24)/t14-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=46.1162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.506 g/mol  logS: -2.7538  SlogP: 1.5608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759189  Sterimol/B1: 2.52036  Sterimol/B2: 3.70663  Sterimol/B3: 5.1349
  Sterimol/B4: 9.57487  Sterimol/L: 18.8274 
 
 Surface and Volume Properties
  Accessible surface: 696.166  Positive charged surface: 502.82  Negative charged surface: 193.346  Volume: 383
  Hydrophobic surface: 526.492  Hydrophilic surface: 169.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.