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NCID-ZINC05103641

 MMsINC code: MMs02440002
Type: Neutral
Formula: C12H16N2O3S2
SMILES:   S(=O)(=O)(NN=C1CCS(=O)CC1)c1ccc(cc1)C
InChI:   InChI=1/C12H16N2O3S2/c1-10-2-4-12(5-3-10)19(16,17)14-13-11-6-8-18(15)9-7-11/h2-5,14H,6-9H2,1H3/b13-11-/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=76.2314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.403 g/mol  logS: -2.69079  SlogP: 1.17182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15501  Sterimol/B1: 2.82403  Sterimol/B2: 3.21312  Sterimol/B3: 4.27917
  Sterimol/B4: 7.06831  Sterimol/L: 13.745 
 
 Surface and Volume Properties
  Accessible surface: 513.931  Positive charged surface: 305.328  Negative charged surface: 208.603  Volume: 259.5
  Hydrophobic surface: 391.086  Hydrophilic surface: 122.845
 
 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.