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ENAMINE-ZINC03554462

 MMsINC code: MMs01505642
Type: Neutral
Formula: C17H17N3O4S
SMILES:   S1(=O)(=O)N=C(NC(C(=O)Nc2ccc(cc2O)C)C)c2c1cccc2
InChI:   InChI=1/C17H17N3O4S/c1-10-7-8-13(14(21)9-10)19-17(22)11(2)18-16-12-5-3-4-6-15(12)25(23,24)20-16/h3-9,11,21H,1-2H3,(H,18,20)(H,19,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=80.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.406 g/mol  logS: -4.46284  SlogP: 1.76632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378568  Sterimol/B1: 3.04651  Sterimol/B2: 3.81587  Sterimol/B3: 4.24286
  Sterimol/B4: 6.21126  Sterimol/L: 17.7848 
 
 Surface and Volume Properties
  Accessible surface: 601.083  Positive charged surface: 318.356  Negative charged surface: 282.727  Volume: 313.125
  Hydrophobic surface: 401.243  Hydrophilic surface: 199.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.