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CHEMDIV-ZINC04671178

 MMsINC code: MMs00941070
Type: Neutral
Formula: C17H18N2O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C17H18N2O4S/c1-10-8-19(9-11(2)23-10)24(21,22)15-7-6-14-16-12(15)4-3-5-13(16)17(20)18-14/h3-7,10-11H,8-9H2,1-2H3,(H,18,20)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=99.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -4.44671  SlogP: 2.2034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227215  Sterimol/B1: 2.8699  Sterimol/B2: 3.91392  Sterimol/B3: 5.25133
  Sterimol/B4: 6.94065  Sterimol/L: 12.7872 
 
 Surface and Volume Properties
  Accessible surface: 504.165  Positive charged surface: 305.855  Negative charged surface: 193.055  Volume: 301.25
  Hydrophobic surface: 318.874  Hydrophilic surface: 185.291
 
 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.