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CHEMDIV-ZINC06749614

MMsINC code: MMs01012334

Type: Neutral
Formula: C21H21FN4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCc2cc(F)ccc2)cc1CC
InChI:   InChI=1/C21H21FN4O2S/c1-3-15-9-16-18(29-15)10-17-21(28)25(24-19(4-2)26(16)17)12-20(27)23-11-13-6-5-7-14(22)8-13/h5-10H,3-4,11-12H2,1-2H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=80.6659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.08698  SlogP: 4.01447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395094  Sterimol/B1: 1.969  Sterimol/B2: 4.98768  Sterimol/B3: 5.42228
  Sterimol/B4: 5.85235  Sterimol/L: 21.3958 
 
 Surface and Volume Properties
  Accessible surface: 695.982  Positive charged surface: 409.427  Negative charged surface: 286.556  Volume: 377.875
  Hydrophobic surface: 544.342  Hydrophilic surface: 151.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.