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CHEMDIV-ZINC04931343

 MMsINC code: MMs00970135
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(cc(c1)C)C)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c1-12-6-13(2)8-15(7-12)20-17(22)14-4-3-5-21(10-14)25(23,24)16-9-18-11-19-16/h6-9,11,14H,3-5,10H2,1-2H3,(H,18,19)(H,20,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=75.1431 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: 0.0677465  Sterimol/B1: 3.01813  Sterimol/B2: 4.00679  Sterimol/B3: 4.86206
  Sterimol/B4: 5.97145  Sterimol/L: 17.9725 
 
 Surface and Volume Properties
  Accessible surface: 617.697  Positive charged surface: 410.815  Negative charged surface: 206.882  Volume: 333.375
  Hydrophobic surface: 467.573  Hydrophilic surface: 150.124
 
 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.