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NCID-ZINC01572163

 MMsINC code: MMs02232001
Type: Neutral
Formula: C11H8F3N3O3S2
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(=O)C(F)(F)F)C(O)=O
InChI:   InChI=1/C11H8F3N3O3S2/c12-11(13,14)10(20)15-2-1-7-16-5(3-21-7)8-17-6(4-22-8)9(18)19/h3-4H,1-2H2,(H,15,20)(H,18,19)

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Potential Energy
Epot(MMFF94)=76.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.329 g/mol  logS: -3.02333  SlogP: 2.60567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326256  Sterimol/B1: 2.81144  Sterimol/B2: 3.37947  Sterimol/B3: 3.53508
  Sterimol/B4: 6.24574  Sterimol/L: 17.5499 
 
 Surface and Volume Properties
  Accessible surface: 543.584  Positive charged surface: 217.914  Negative charged surface: 325.67  Volume: 259
  Hydrophobic surface: 247.056  Hydrophilic surface: 296.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02232002
NCID-ZINC01572163