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PUBCHEM-ZINC00791743

 MMsINC code: MMs02738281
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C19H23N3O3S/c1-15-6-8-18(9-7-15)26(24,25)22-11-3-5-17(14-22)19(23)21-13-16-4-2-10-20-12-16/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3,(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -2.76355  SlogP: 2.37352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478365  Sterimol/B1: 2.79701  Sterimol/B2: 2.88247  Sterimol/B3: 5.35882
  Sterimol/B4: 6.55151  Sterimol/L: 20.3851 
 
 Surface and Volume Properties
  Accessible surface: 643.147  Positive charged surface: 414.376  Negative charged surface: 228.77  Volume: 349.125
  Hydrophobic surface: 530.699  Hydrophilic surface: 112.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.