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CHEMDIV-ZINC00212977

 MMsINC code: MMs00841066
Type: Neutral
Formula: C16H17N3O2S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(Cc1ccccc1)CC
InChI:   InChI=1/C16H17N3O2S2/c1-2-13(11-12-7-4-3-5-8-12)19-23(20,21)15-10-6-9-14-16(15)18-22-17-14/h3-10,13,19H,2,11H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=48.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -4.09096  SlogP: 2.99087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191736  Sterimol/B1: 2.7925  Sterimol/B2: 2.97966  Sterimol/B3: 5.34446
  Sterimol/B4: 6.44459  Sterimol/L: 13.7533 
 
 Surface and Volume Properties
  Accessible surface: 521.357  Positive charged surface: 317.71  Negative charged surface: 203.648  Volume: 307.25
  Hydrophobic surface: 366.49  Hydrophilic surface: 154.867
 
 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.