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IFLAB-ZINC04941715

 MMsINC code: MMs02068875
Type: Neutral
Formula: C19H21FN4O2S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NC2CCCCC2)C1
InChI:   InChI=1/C19H21FN4O2S/c20-12-6-8-14(9-7-12)24-17(15-10-27-11-16(15)23-24)22-19(26)18(25)21-13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=118.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -5.23159  SlogP: 3.6784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417623  Sterimol/B1: 2.44402  Sterimol/B2: 4.02887  Sterimol/B3: 4.99541
  Sterimol/B4: 8.65581  Sterimol/L: 16.1269 
 
 Surface and Volume Properties
  Accessible surface: 638.269  Positive charged surface: 387.573  Negative charged surface: 250.696  Volume: 348
  Hydrophobic surface: 493.447  Hydrophilic surface: 144.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.