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CHEMBRIDGE-ZINC02879942

 MMsINC code: MMs00733208
Type: Neutral
Formula: C21H19FN6O2S2
SMILES:   s1c2c(nc1NC(=O)CSc1nnc(n1C)C(NC(=O)c1ccccc1F)C)cccc2
InChI:   InChI=1/C21H19FN6O2S2/c1-12(23-19(30)13-7-3-4-8-14(13)22)18-26-27-21(28(18)2)31-11-17(29)25-20-24-15-9-5-6-10-16(15)32-20/h3-10,12H,11H2,1-2H3,(H,23,30)(H,24,25,29)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=68.6372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.553 g/mol  logS: -7.15185  SlogP: 4.2404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239643  Sterimol/B1: 2.3161  Sterimol/B2: 3.12182  Sterimol/B3: 5.12028
  Sterimol/B4: 7.85166  Sterimol/L: 24.3317 
 
 Surface and Volume Properties
  Accessible surface: 758.816  Positive charged surface: 421.442  Negative charged surface: 337.374  Volume: 406.625
  Hydrophobic surface: 550.416  Hydrophilic surface: 208.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.