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KEYORGANICS-ZINC01398553

 MMsINC code: MMs02104938
Type: Neutral
Formula: C10H12F3N3OS
SMILES:   S(C)c1nc(cc(n1)N1CCOCC1)C(F)(F)F
InChI:   InChI=1/C10H12F3N3OS/c1-18-9-14-7(10(11,12)13)6-8(15-9)16-2-4-17-5-3-16/h6H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=85.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.286 g/mol  logS: -3.6505  SlogP: 2.3654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559542  Sterimol/B1: 2.82247  Sterimol/B2: 2.82371  Sterimol/B3: 3.34646
  Sterimol/B4: 6.83958  Sterimol/L: 12.5443 
 
 Surface and Volume Properties
  Accessible surface: 456.549  Positive charged surface: 264.107  Negative charged surface: 192.442  Volume: 225
  Hydrophobic surface: 262.503  Hydrophilic surface: 194.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.