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IFLAB-ZINC04941708

 MMsINC code: MMs02068866
Type: Neutral
Formula: C18H21FN4O3S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCCCOCC)C1
InChI:   InChI=1/C18H21FN4O3S/c1-2-26-9-3-8-20-17(24)18(25)21-16-14-10-27-11-15(14)22-23(16)13-6-4-12(19)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,20,24)(H,21,25)

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Potential Energy
Epot(MMFF94)=120.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.43207  SlogP: 2.7723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258619  Sterimol/B1: 2.84318  Sterimol/B2: 3.64429  Sterimol/B3: 6.64241
  Sterimol/B4: 6.83055  Sterimol/L: 19.4236 
 
 Surface and Volume Properties
  Accessible surface: 678.465  Positive charged surface: 430.508  Negative charged surface: 247.957  Volume: 351.375
  Hydrophobic surface: 494.52  Hydrophilic surface: 183.945
 
 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.