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IFLAB-ZINC04106252

 MMsINC code: MMs02016354
Type: Neutral
Formula: C17H15N3O2S2
SMILES:   s1cccc1C(=O)Nc1n(nc2c1CS(=O)C2)-c1ccc(cc1)C
InChI:   InChI=1/C17H15N3O2S2/c1-11-4-6-12(7-5-11)20-16(13-9-24(22)10-14(13)19-20)18-17(21)15-3-2-8-23-15/h2-8H,9-10H2,1H3,(H,18,21)/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=115.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -4.61016  SlogP: 3.78962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486424  Sterimol/B1: 2.85799  Sterimol/B2: 3.05033  Sterimol/B3: 6.41309
  Sterimol/B4: 7.52879  Sterimol/L: 14.1026 
 
 Surface and Volume Properties
  Accessible surface: 580.945  Positive charged surface: 311.118  Negative charged surface: 269.827  Volume: 313.75
  Hydrophobic surface: 492.227  Hydrophilic surface: 88.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.