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CHEMDIV-ZINC04034555

 MMsINC code: MMs00923254
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C19H23N3O3S/c1-15-6-8-16(9-7-15)12-21-19(23)17-4-3-11-22(14-17)26(24,25)18-5-2-10-20-13-18/h2,5-10,13,17H,3-4,11-12,14H2,1H3,(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4418 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: 0.0439146  Sterimol/B1: 3.80023  Sterimol/B2: 4.03436  Sterimol/B3: 4.45616
  Sterimol/B4: 5.0121  Sterimol/L: 20.3372 
 
 Surface and Volume Properties
  Accessible surface: 643.847  Positive charged surface: 411.423  Negative charged surface: 232.424  Volume: 350.875
  Hydrophobic surface: 530.081  Hydrophilic surface: 113.766
 
 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.