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KEYORGANICS-ZINC01401266

 MMsINC code: MMs02106633
Type: Neutral
Formula: C8H8ClF3N3S+
SMILES:   Clc1cc(cnc1SCC(=[NH2+])N)C(F)(F)F
InChI:   InChI=1/C8H7ClF3N3S/c9-5-1-4(8(10,11)12)2-15-7(5)16-3-6(13)14/h1-2H,3H2,(H3,13,14)/p+1

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Potential Energy
Epot(MMFF94)=25.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.686 g/mol  logS: -3.70517  SlogP: 1.2737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0647674  Sterimol/B1: 3.28615  Sterimol/B2: 3.38256  Sterimol/B3: 4.22718
  Sterimol/B4: 4.78775  Sterimol/L: 13.3016 
 
 Surface and Volume Properties
  Accessible surface: 437.614  Positive charged surface: 210.792  Negative charged surface: 226.822  Volume: 200.5
  Hydrophobic surface: 168.449  Hydrophilic surface: 269.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02106634
KEYORGANICS-ZINC01401266