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NCID-ZINC01691935

 MMsINC code: MMs02323784
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(=O)(=O)(NNC(=O)c1[nH]c2c(c1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C16H15N3O3S/c1-11-6-8-13(9-7-11)23(21,22)19-18-16(20)15-10-12-4-2-3-5-14(12)17-15/h2-10,17,19H,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=82.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -4.47463  SlogP: 2.09962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334079  Sterimol/B1: 2.27502  Sterimol/B2: 2.69538  Sterimol/B3: 3.9741
  Sterimol/B4: 8.16037  Sterimol/L: 15.9442 
 
 Surface and Volume Properties
  Accessible surface: 567.256  Positive charged surface: 275.057  Negative charged surface: 286.252  Volume: 290.875
  Hydrophobic surface: 417.041  Hydrophilic surface: 150.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.