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NIH-ZINC02869356

 MMsINC code: MMs02524577
Type: Neutral
Formula: C17H17N3O3S
SMILES:   S(=O)(=O)(n1nc(N)c(c1)-c1ccccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C17H17N3O3S/c1-12-7-9-13(10-8-12)24(21,22)20-11-15(17(18)19-20)14-5-3-4-6-16(14)23-2/h3-11H,1-2H3,(H2,18,19)

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Potential Energy
Epot(MMFF94)=99.0329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -4.7447  SlogP: 2.68632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143566  Sterimol/B1: 3.00148  Sterimol/B2: 3.41015  Sterimol/B3: 5.43661
  Sterimol/B4: 7.15878  Sterimol/L: 15.8797 
 
 Surface and Volume Properties
  Accessible surface: 591.162  Positive charged surface: 347.028  Negative charged surface: 244.134  Volume: 311.375
  Hydrophobic surface: 442.077  Hydrophilic surface: 149.085
 
 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.