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ASINEX-ZINC00813839

 MMsINC code: MMs00177223
Type: Neutral
Formula: C19H24FN5O2S
SMILES:   S(CC(=O)NC1CCCCC1)c1nnc(n1C)CNC(=O)c1ccccc1F
InChI:   InChI=1/C19H24FN5O2S/c1-25-16(11-21-18(27)14-9-5-6-10-15(14)20)23-24-19(25)28-12-17(26)22-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H,21,27)(H,22,26)

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Potential Energy
Epot(MMFF94)=43.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.18507  SlogP: 3.0508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245903  Sterimol/B1: 2.23143  Sterimol/B2: 2.561  Sterimol/B3: 5.21721
  Sterimol/B4: 7.16864  Sterimol/L: 22.8972 
 
 Surface and Volume Properties
  Accessible surface: 699.255  Positive charged surface: 457.022  Negative charged surface: 242.233  Volume: 370.125
  Hydrophobic surface: 538.842  Hydrophilic surface: 160.413
 
 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.