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ENAMINE-ZINC03298007

 MMsINC code: MMs01357002
Type: Neutral
Formula: C21H22N2O7S2
SMILES:   s1c2c(CCC2)c(C(OC)=O)c1NC(=O)COC(=O)CNS(=O)(=O)\C=C\c1ccccc1
InChI:   InChI=1/C21H22N2O7S2/c1-29-21(26)19-15-8-5-9-16(15)31-20(19)23-17(24)13-30-18(25)12-22-32(27,28)11-10-14-6-3-2-4-7-14/h2-4,6-7,10-11,22H,5,8-9,12-13H2,1H3,(H,23,24)/b11-10+

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Potential Energy
Epot(MMFF94)=107.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.546 g/mol  logS: -4.7644  SlogP: 2.09534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0388091  Sterimol/B1: 2.26552  Sterimol/B2: 2.57194  Sterimol/B3: 7.16216
  Sterimol/B4: 8.63831  Sterimol/L: 22.3753 
 
 Surface and Volume Properties
  Accessible surface: 786.942  Positive charged surface: 471.612  Negative charged surface: 315.33  Volume: 412.875
  Hydrophobic surface: 575.593  Hydrophilic surface: 211.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.