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PUBCHEM-ZINC06908436

 MMsINC code: MMs03898715
Type: Ionized
Formula: C18H18FN4O2S2+
SMILES:   S1\C(=C/c2ccc(F)cc2)\C(=O)N(C(C(=O)NCCc2[nH+]c[nH]c2)C)C1=S
InChI:   InChI=1/C18H17FN4O2S2/c1-11(16(24)21-7-6-14-9-20-10-22-14)23-17(25)15(27-18(23)26)8-12-2-4-13(19)5-3-12/h2-5,8-11H,6-7H2,1H3,(H,20,22)(H,21,24)/p+1/b15-8+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=43.8135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.59483  SlogP: 1.91647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093937  Sterimol/B1: 2.47215  Sterimol/B2: 2.79473  Sterimol/B3: 5.76142
  Sterimol/B4: 9.06096  Sterimol/L: 17.1754 
 
 Surface and Volume Properties
  Accessible surface: 668.944  Positive charged surface: 416.856  Negative charged surface: 252.088  Volume: 360.625
  Hydrophobic surface: 390.34  Hydrophilic surface: 278.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03898714
PUBCHEM-ZINC06908436