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IBS-ZINC03864205

 MMsINC code: MMs01871115
Type: Neutral
Formula: C18H13FN4O2S
SMILES:   S1C=2N(N=C1CC)C(=N)\C(=C/c1oc(cc1)-c1ccc(F)cc1)\C(=O)N=2
InChI:   InChI=1/C18H13FN4O2S/c1-2-15-22-23-16(20)13(17(24)21-18(23)26-15)9-12-7-8-14(25-12)10-3-5-11(19)6-4-10/h3-9,20H,2H2,1H3/b13-9-,20-16-

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Potential Energy
Epot(MMFF94)=84.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.392 g/mol  logS: -7.00525  SlogP: 4.11487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231404  Sterimol/B1: 2.29374  Sterimol/B2: 4.27656  Sterimol/B3: 4.65135
  Sterimol/B4: 5.79644  Sterimol/L: 18.4998 
 
 Surface and Volume Properties
  Accessible surface: 592.164  Positive charged surface: 302.814  Negative charged surface: 289.351  Volume: 319.5
  Hydrophobic surface: 404.765  Hydrophilic surface: 187.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.