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CHEMBRIDGE-ZINC02869135

 MMsINC code: MMs00729987
Type: Neutral
Formula: C19H19FN6O2S2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1CC=C)C(NC(=O)c1ccccc1F)C
InChI:   InChI=1/C19H19FN6O2S2/c1-3-9-26-16(12(2)22-17(28)13-6-4-5-7-14(13)20)24-25-19(26)30-11-15(27)23-18-21-8-10-29-18/h3-8,10,12H,1,9,11H2,2H3,(H,22,28)(H,21,23,27)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=62.2033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.531 g/mol  logS: -5.8326  SlogP: 3.6434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337527  Sterimol/B1: 2.30304  Sterimol/B2: 4.99586  Sterimol/B3: 5.17991
  Sterimol/B4: 7.64114  Sterimol/L: 22.0156 
 
 Surface and Volume Properties
  Accessible surface: 722.797  Positive charged surface: 393.104  Negative charged surface: 329.693  Volume: 387.25
  Hydrophobic surface: 477.415  Hydrophilic surface: 245.382
 
 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.