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ENAMINE-ZINC03289685

 MMsINC code: MMs01352581
Type: Neutral
Formula: C26H32N2O7S2
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)C(OC(=O)c1cc(S(=O)(=O)N2CCCC2)
ccc1)C)C
InChI:   InChI=1/C26H32N2O7S2/c1-4-34-26(31)22-20-11-10-16(2)14-21(20)36-24(22)27-23(29)17(3)35-25(30)18-8-7-9-19(15-18)37(32,33)28-12-5-6-13-28/h7-9,15-17H,4-6,10-14H2,1-3H3,(H,27,29)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=94.6138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.681 g/mol  logS: -6.83417  SlogP: 4.01804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253614  Sterimol/B1: 2.51189  Sterimol/B2: 2.76715  Sterimol/B3: 5.43097
  Sterimol/B4: 10.7636  Sterimol/L: 23.0162 
 
 Surface and Volume Properties
  Accessible surface: 876.523  Positive charged surface: 560.303  Negative charged surface: 316.22  Volume: 495.125
  Hydrophobic surface: 663.02  Hydrophilic surface: 213.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.