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ENAMINE-ZINC02628821

 MMsINC code: MMs01260803
Type: Neutral
Formula: C16H13FN6O3S
SMILES:   s1c2cc(F)ccc2nc1NC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C16H13FN6O3S/c1-21-13-12(14(25)22(2)16(21)26)23(7-18-13)6-11(24)20-15-19-9-4-3-8(17)5-10(9)27-15/h3-5,7H,6H2,1-2H3,(H,19,20,24)

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Potential Energy
Epot(MMFF94)=11.3613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.383 g/mol  logS: -4.26659  SlogP: 2.1788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950331  Sterimol/B1: 2.45673  Sterimol/B2: 4.86307  Sterimol/B3: 5.21236
  Sterimol/B4: 5.71503  Sterimol/L: 17.8046 
 
 Surface and Volume Properties
  Accessible surface: 602.781  Positive charged surface: 393.758  Negative charged surface: 209.023  Volume: 316.875
  Hydrophobic surface: 437.801  Hydrophilic surface: 164.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01260804
ENAMINE-ZINC02628821