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PUBCHEM-ZINC06238592

 MMsINC code: MMs03629865
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)NCCc1ncccc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H25N3O4S/c1-14(2)18(19(23)21-13-11-15-6-4-5-12-20-15)22-27(24,25)17-9-7-16(26-3)8-10-17/h4-10,12,14,18,22H,11,13H2,1-3H3,(H,21,23)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=60.3957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -2.90071  SlogP: 1.75197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905393  Sterimol/B1: 2.04072  Sterimol/B2: 2.98863  Sterimol/B3: 5.95693
  Sterimol/B4: 8.67118  Sterimol/L: 18.8872 
 
 Surface and Volume Properties
  Accessible surface: 666.386  Positive charged surface: 431.575  Negative charged surface: 234.811  Volume: 369.875
  Hydrophobic surface: 514.385  Hydrophilic surface: 152.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.