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IBS-ZINC05208986

 MMsINC code: MMs01931026
Type: Neutral
Formula: C18H17FN4O2S2
SMILES:   S1\C(=C/c2ccc(F)cc2)\C(=O)N(CCC(=O)NCCc2nc[nH]c2)C1=S
InChI:   InChI=1/C18H17FN4O2S2/c19-13-3-1-12(2-4-13)9-15-17(25)23(18(26)27-15)8-6-16(24)21-7-5-14-10-20-11-22-14/h1-4,9-11H,5-8H2,(H,20,22)(H,21,24)/b15-9-

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Potential Energy
Epot(MMFF94)=60.3152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -5.17393  SlogP: 2.49897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187716  Sterimol/B1: 2.48812  Sterimol/B2: 3.32288  Sterimol/B3: 3.48673
  Sterimol/B4: 7.42354  Sterimol/L: 22.4476 
 
 Surface and Volume Properties
  Accessible surface: 664.62  Positive charged surface: 372.308  Negative charged surface: 292.312  Volume: 350.625
  Hydrophobic surface: 421.994  Hydrophilic surface: 242.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01931027
IBS-ZINC05208986