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ANALYTICONDISCOVERY-ZINC04270779

 MMsINC code: MMs00035122
Type: Neutral
Formula: C15H21N3O4S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(OC)=O)C(=O)NC(C)C
InChI:   InChI=1/C15H21N3O4S/c1-10(2)16-15(21)17-6-7-18(11(9-17)14(20)22-3)13(19)12-5-4-8-23-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,16,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=110.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.416 g/mol  logS: -2.35092  SlogP: 1.1655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047116  Sterimol/B1: 2.49865  Sterimol/B2: 3.96016  Sterimol/B3: 5.66404
  Sterimol/B4: 6.45808  Sterimol/L: 16.3984 
 
 Surface and Volume Properties
  Accessible surface: 581.397  Positive charged surface: 395.751  Negative charged surface: 185.646  Volume: 308.75
  Hydrophobic surface: 463.359  Hydrophilic surface: 118.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.