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MAYBRIDGE-ZINC00155978

 MMsINC code: MMs02143012
Type: Neutral
Formula: C15H12N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)c2cc3nccnc3cc2)cc1
InChI:   InChI=1/C15H12N4O3S/c16-23(21,22)12-4-2-11(3-5-12)19-15(20)10-1-6-13-14(9-10)18-8-7-17-13/h1-9H,(H,19,20)(H2,16,21,22)

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Potential Energy
Epot(MMFF94)=71.3076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.352 g/mol  logS: -2.88068  SlogP: 1.5295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194663  Sterimol/B1: 2.79613  Sterimol/B2: 2.98348  Sterimol/B3: 3.44288
  Sterimol/B4: 4.95574  Sterimol/L: 18.4825 
 
 Surface and Volume Properties
  Accessible surface: 538.001  Positive charged surface: 308.782  Negative charged surface: 229.219  Volume: 277
  Hydrophobic surface: 325.486  Hydrophilic surface: 212.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02143013
MAYBRIDGE-ZINC00155978