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CHEMDIV-ZINC00052643

 MMsINC code: MMs00830046
Type: Neutral
Formula: C9H14FN3O2S
SMILES:   S(C)c1nc(N(CCO)CCO)c(F)cn1
InChI:   InChI=1/C9H14FN3O2S/c1-16-9-11-6-7(10)8(12-9)13(2-4-14)3-5-15/h6,14-15H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=96.8069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -2.03945  SlogP: 0.1286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16131  Sterimol/B1: 2.85142  Sterimol/B2: 3.25002  Sterimol/B3: 3.9109
  Sterimol/B4: 4.81733  Sterimol/L: 12.7562 
 
 Surface and Volume Properties
  Accessible surface: 441.451  Positive charged surface: 317.469  Negative charged surface: 123.983  Volume: 215.125
  Hydrophobic surface: 279.947  Hydrophilic surface: 161.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.