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ANALYTICONDISCOVERY-ZINC03838875

 MMsINC code: MMs00026253
Type: Neutral
Formula: C21H26F2N4O5S
SMILES:   S(CC(=O)N1CC(NC(=O)Nc2ccc(F)cc2F)CC1C(=O)N1CCCC1C(OC)=O)C
InChI:   InChI=1/C21H26F2N4O5S/c1-32-20(30)16-4-3-7-26(16)19(29)17-9-13(10-27(17)18(28)11-33-2)24-21(31)25-15-6-5-12(22)8-14(15)23/h5-6,8,13,16-17H,3-4,7,9-11H2,1-2H3,(H2,24,25,31)/t13-,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=124.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.524 g/mol  logS: -4.45435  SlogP: 1.5828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038496  Sterimol/B1: 2.93272  Sterimol/B2: 4.13958  Sterimol/B3: 6.28573
  Sterimol/B4: 8.32679  Sterimol/L: 21.4224 
 
 Surface and Volume Properties
  Accessible surface: 764.598  Positive charged surface: 508.85  Negative charged surface: 255.748  Volume: 419.375
  Hydrophobic surface: 615.246  Hydrophilic surface: 149.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.