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IBS-ZINC06660486

 MMsINC code: MMs01960878
Type: Neutral
Formula: C18H17FN4O2S2
SMILES:   S1\C(=C\c2ccccc2F)\C(=O)N(C(C(=O)NCCc2nc[nH]c2)C)C1=S
InChI:   InChI=1/C18H17FN4O2S2/c1-11(16(24)21-7-6-13-9-20-10-22-13)23-17(25)15(27-18(23)26)8-12-4-2-3-5-14(12)19/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)=108.045 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: 0.0554141  Sterimol/B1: 2.2142  Sterimol/B2: 4.41384  Sterimol/B3: 4.60288
  Sterimol/B4: 6.87638  Sterimol/L: 20.2011 
 
 Surface and Volume Properties
  Accessible surface: 643.211  Positive charged surface: 361.4  Negative charged surface: 281.811  Volume: 349.625
  Hydrophobic surface: 416.471  Hydrophilic surface: 226.74
 
 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


MMs01960879
IBS-ZINC06660486