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CHEMDIV-ZINC04931263

 MMsINC code: MMs00970095
Type: Neutral
Formula: C17H20N4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)N1CCc2c1cccc2)c1nc[nH]c1
InChI:   InChI=1/C17H20N4O3S/c22-17(21-9-7-13-4-1-2-6-15(13)21)14-5-3-8-20(11-14)25(23,24)16-10-18-12-19-16/h1-2,4,6,10,12,14H,3,5,7-9,11H2,(H,18,19)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=76.6984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.438 g/mol  logS: -2.59709  SlogP: 1.39967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719459  Sterimol/B1: 2.99031  Sterimol/B2: 3.48434  Sterimol/B3: 4.34665
  Sterimol/B4: 6.74355  Sterimol/L: 17.4985 
 
 Surface and Volume Properties
  Accessible surface: 578.219  Positive charged surface: 383.774  Negative charged surface: 194.445  Volume: 322.125
  Hydrophobic surface: 441.297  Hydrophilic surface: 136.922
 
 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.