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ENAMINE-ZINC05446680

 MMsINC code: MMs01614754
Type: Neutral
Formula: C16H13F2N3O2S2
SMILES:   S1\C(\NC(=O)C1Cc1ccc(SC(F)F)cc1)=N/N=C/c1occc1
InChI:   InChI=1/C16H13F2N3O2S2/c17-15(18)24-12-5-3-10(4-6-12)8-13-14(22)20-16(25-13)21-19-9-11-2-1-7-23-11/h1-7,9,13,15H,8H2,(H,20,21,22)/b19-9+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=54.5352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.427 g/mol  logS: -6.13522  SlogP: 4.17837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279415  Sterimol/B1: 2.93236  Sterimol/B2: 3.31313  Sterimol/B3: 3.35037
  Sterimol/B4: 8.92708  Sterimol/L: 17.5975 
 
 Surface and Volume Properties
  Accessible surface: 610.811  Positive charged surface: 292.64  Negative charged surface: 318.171  Volume: 316.125
  Hydrophobic surface: 342.403  Hydrophilic surface: 268.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.