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IFLAB-ZINC04392514

 MMsINC code: MMs02051445
Type: Neutral
Formula: C21H20F2N2O3S
SMILES:   s1c(nc(C)c1CCNC(=O)c1cc(F)c(F)cc1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H20F2N2O3S/c1-12-19(8-9-24-20(26)13-4-6-15(22)16(23)10-13)29-21(25-12)14-5-7-17(27-2)18(11-14)28-3/h4-7,10-11H,8-9H2,1-3H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=99.6902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.464 g/mol  logS: -6.0727  SlogP: 4.38639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331238  Sterimol/B1: 2.09536  Sterimol/B2: 3.3463  Sterimol/B3: 4.5045
  Sterimol/B4: 7.55159  Sterimol/L: 22.2375 
 
 Surface and Volume Properties
  Accessible surface: 699.024  Positive charged surface: 434.66  Negative charged surface: 264.364  Volume: 373.625
  Hydrophobic surface: 623.34  Hydrophilic surface: 75.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.