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CHEMDIV-ZINC04931328

 MMsINC code: MMs00970124
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(C)c(cc1)C)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c1-12-5-6-15(8-13(12)2)20-17(22)14-4-3-7-21(10-14)25(23,24)16-9-18-11-19-16/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3,(H,18,19)(H,20,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=82.4736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -3.46705  SlogP: 2.06594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514206  Sterimol/B1: 2.74046  Sterimol/B2: 3.30462  Sterimol/B3: 4.84997
  Sterimol/B4: 6.66273  Sterimol/L: 18.0824 
 
 Surface and Volume Properties
  Accessible surface: 614.345  Positive charged surface: 401.752  Negative charged surface: 212.593  Volume: 330.625
  Hydrophobic surface: 463.293  Hydrophilic surface: 151.052
 
 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.