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IBS-ZINC01101118

 MMsINC code: MMs01761192
Type: Neutral
Formula: C20H20N2O6S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CN1S(=O)(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C20H20N2O6S2/c1-2-28-20(25)17-12-7-3-5-9-14(12)29-18(17)21-16(23)11-22-19(24)13-8-4-6-10-15(13)30(22,26)27/h4,6,8,10H,2-3,5,7,9,11H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=71.0586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.52 g/mol  logS: -5.58566  SlogP: 2.58674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604915  Sterimol/B1: 2.44017  Sterimol/B2: 3.12837  Sterimol/B3: 5.3062
  Sterimol/B4: 10.3848  Sterimol/L: 18.2432 
 
 Surface and Volume Properties
  Accessible surface: 699.1  Positive charged surface: 408.563  Negative charged surface: 290.537  Volume: 378.375
  Hydrophobic surface: 512.559  Hydrophilic surface: 186.541
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.