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PUBCHEM-ZINC06908435

 MMsINC code: MMs03898713
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)=41.7925 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: 0.0383899  Sterimol/B1: 2.05444  Sterimol/B2: 3.92464  Sterimol/B3: 5.05709
  Sterimol/B4: 8.59213  Sterimol/L: 20.1224 
 
 Surface and Volume Properties
  Accessible surface: 669.44  Positive charged surface: 414.568  Negative charged surface: 254.872  Volume: 360.625
  Hydrophobic surface: 387.778  Hydrophilic surface: 281.662
 
 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:


MMs03898712
PUBCHEM-ZINC06908435