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CHEMDIV-ZINC06811697

 MMsINC code: MMs01039465
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   s1ccnc1N(S(=O)(=O)c1ccc(cc1)C)CC=C
InChI:   InChI=1/C13H14N2O2S2/c1-3-9-15(13-14-8-10-18-13)19(16,17)12-6-4-11(2)5-7-12/h3-8,10H,1,9H2,2H3

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Potential Energy
Epot(MMFF94)=33.4643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -3.56382  SlogP: 2.83282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100322  Sterimol/B1: 2.28621  Sterimol/B2: 4.23041  Sterimol/B3: 5.16097
  Sterimol/B4: 5.82711  Sterimol/L: 14.0619 
 
 Surface and Volume Properties
  Accessible surface: 497.821  Positive charged surface: 269.573  Negative charged surface: 228.248  Volume: 263.25
  Hydrophobic surface: 391.269  Hydrophilic surface: 106.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.