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IFLAB-ZINC02695478

 MMsINC code: MMs01994944
Type: Neutral
Formula: C23H26N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1CC)c1ccc(NC(=O)c2oc3c(cccc3)c2C)cc1
InChI:   InChI=1/C23H26N2O4S/c1-3-18-8-6-7-15-25(18)30(27,28)19-13-11-17(12-14-19)24-23(26)22-16(2)20-9-4-5-10-21(20)29-22/h4-5,9-14,18H,3,6-8,15H2,1-2H3,(H,24,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=105.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -6.31028  SlogP: 4.94672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069027  Sterimol/B1: 2.02725  Sterimol/B2: 3.8701  Sterimol/B3: 5.4898
  Sterimol/B4: 7.68397  Sterimol/L: 18.8185 
 
 Surface and Volume Properties
  Accessible surface: 671.239  Positive charged surface: 417.947  Negative charged surface: 247.324  Volume: 395.875
  Hydrophobic surface: 555.841  Hydrophilic surface: 115.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.