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ENAMINE-ZINC03390658

 MMsINC code: MMs01413271
Type: Neutral
Formula: C24H28N2O7S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)
ccc1
InChI:   InChI=1/C24H28N2O7S2/c1-2-32-24(29)21-18-10-3-4-11-19(18)34-22(21)25-20(27)15-33-23(28)16-8-7-9-17(14-16)35(30,31)26-12-5-6-13-26/h7-9,14H,2-6,10-13,15H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=87.1141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.627 g/mol  logS: -5.99174  SlogP: 3.38354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354261  Sterimol/B1: 2.48437  Sterimol/B2: 3.5929  Sterimol/B3: 4.99484
  Sterimol/B4: 10.3968  Sterimol/L: 22.15 
 
 Surface and Volume Properties
  Accessible surface: 834.023  Positive charged surface: 542.121  Negative charged surface: 291.901  Volume: 457.25
  Hydrophobic surface: 644.638  Hydrophilic surface: 189.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.