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CHEMDIV-ZINC02741914

 MMsINC code: MMs00887351
Type: Neutral
Formula: C19H14F3N5O3S
SMILES:   s1c(C)c(C)c(C(=O)N)c1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2occc2)c
1
InChI:   InChI=1/C19H14F3N5O3S/c1-8-9(2)31-18(15(8)16(23)28)25-17(29)11-7-14-24-10(12-4-3-5-30-12)6-13(19(20,21)22)27(14)26-11/h3-7H,1-2H3,(H2,23,28)(H,25,29)

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Potential Energy
Epot(MMFF94)=85.7005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.413 g/mol  logS: -6.6184  SlogP: 4.46314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103683  Sterimol/B1: 2.86335  Sterimol/B2: 3.26798  Sterimol/B3: 4.79547
  Sterimol/B4: 5.43251  Sterimol/L: 20.1864 
 
 Surface and Volume Properties
  Accessible surface: 683.807  Positive charged surface: 302.776  Negative charged surface: 381.031  Volume: 360.5
  Hydrophobic surface: 413.089  Hydrophilic surface: 270.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.