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NIH-ZINC00613249

 MMsINC code: MMs02522034
Type: Neutral
Formula: C17H17N3O3S
SMILES:   S(=O)(=O)(n1nc(N)c(c1)Cc1ccccc1)c1ccccc1OC
InChI:   InChI=1/C17H17N3O3S/c1-23-15-9-5-6-10-16(15)24(21,22)20-12-14(17(18)19-20)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H2,18,19)

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Potential Energy
Epot(MMFF94)=91.2273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -3.64733  SlogP: 2.30167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942899  Sterimol/B1: 2.18424  Sterimol/B2: 3.11309  Sterimol/B3: 5.01291
  Sterimol/B4: 7.50172  Sterimol/L: 16.2688 
 
 Surface and Volume Properties
  Accessible surface: 566.732  Positive charged surface: 328.395  Negative charged surface: 238.337  Volume: 309.5
  Hydrophobic surface: 427.498  Hydrophilic surface: 139.234
 
 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.