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NCID-ZINC01572163

 MMsINC code: MMs02232002
Type: Ionized
Formula: C11H7F3N3O3S2-
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)/p-1

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Potential Energy
Epot(MMFF94)=69.8876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.321 g/mol  logS: -3.28378  SlogP: 1.27097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193166  Sterimol/B1: 2.66804  Sterimol/B2: 2.83347  Sterimol/B3: 2.86179
  Sterimol/B4: 5.96979  Sterimol/L: 18.0127 
 
 Surface and Volume Properties
  Accessible surface: 532.95  Positive charged surface: 181.936  Negative charged surface: 351.014  Volume: 254.25
  Hydrophobic surface: 248.943  Hydrophilic surface: 284.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02232001
NCID-ZINC01572163