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CHEMDIV-ZINC06917310

 MMsINC code: MMs01061745
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ncn(c1)CC(=O)NCc1ccccc1C
InChI:   InChI=1/C17H22N4O3S/c1-14-6-2-3-7-15(14)10-18-16(22)11-20-12-17(19-13-20)25(23,24)21-8-4-5-9-21/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=65.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -3.0747  SlogP: 1.82522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346906  Sterimol/B1: 2.34433  Sterimol/B2: 3.45478  Sterimol/B3: 3.73896
  Sterimol/B4: 6.09728  Sterimol/L: 20.0957 
 
 Surface and Volume Properties
  Accessible surface: 633.018  Positive charged surface: 418.073  Negative charged surface: 214.945  Volume: 336.375
  Hydrophobic surface: 509.398  Hydrophilic surface: 123.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.