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ENAMINE-ZINC00715249

 MMsINC code: MMs01235351
Type: Neutral
Formula: C21H25NO3S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)c1ccccc1)C(C)(C)C
InChI:   InChI=1/C21H25NO3S/c1-21(2,3)14-10-11-15-16(12-14)26-19(17(15)20(24)25-4)22-18(23)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,22,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=111.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.501 g/mol  logS: -6.8513  SlogP: 4.93794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317808  Sterimol/B1: 1.969  Sterimol/B2: 3.94933  Sterimol/B3: 4.7458
  Sterimol/B4: 7.36627  Sterimol/L: 18.6764 
 
 Surface and Volume Properties
  Accessible surface: 631.326  Positive charged surface: 393.273  Negative charged surface: 238.053  Volume: 360
  Hydrophobic surface: 513.785  Hydrophilic surface: 117.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.