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PUBCHEM-ZINC06908435

 MMsINC code: MMs03898712
Type: Neutral
Formula: C18H17FN4O2S2
SMILES:   S1\C(=C\c2ccc(F)cc2)\C(=O)N(C(C(=O)NCCc2[nH]cnc2)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)/b15-8-/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=104.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -5.61922  SlogP: 2.49737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474399  Sterimol/B1: 2.28006  Sterimol/B2: 3.83127  Sterimol/B3: 5.14656
  Sterimol/B4: 7.04371  Sterimol/L: 20.2043 
 
 Surface and Volume Properties
  Accessible surface: 641.244  Positive charged surface: 364.719  Negative charged surface: 276.526  Volume: 348.375
  Hydrophobic surface: 430.748  Hydrophilic surface: 210.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03898713
PUBCHEM-ZINC06908435