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ENAMINE-ZINC05447425

 MMsINC code: MMs01615520
Type: Neutral
Formula: C17H14F2N4OS2
SMILES:   S1\C(\NC(=O)C1Cc1ccc(SC(F)F)cc1)=N/N=C/c1cccnc1
InChI:   InChI=1/C17H14F2N4OS2/c18-16(19)25-13-5-3-11(4-6-13)8-14-15(24)22-17(26-14)23-21-10-12-2-1-7-20-9-12/h1-7,9-10,14,16H,8H2,(H,22,23,24)/b21-10+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=62.1868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.454 g/mol  logS: -5.12551  SlogP: 3.98037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253694  Sterimol/B1: 3.30651  Sterimol/B2: 3.35811  Sterimol/B3: 3.55498
  Sterimol/B4: 8.34884  Sterimol/L: 18.2728 
 
 Surface and Volume Properties
  Accessible surface: 623.705  Positive charged surface: 347.539  Negative charged surface: 276.166  Volume: 330.125
  Hydrophobic surface: 356.329  Hydrophilic surface: 267.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.