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ASINEX-ZINC01357787

 MMsINC code: MMs00244938
Type: Neutral
Formula: C13H18N2O6S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)C)CC1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C13H18N2O6S2/c1-21-13(16)11-3-5-12(6-4-11)23(19,20)15-9-7-14(8-10-15)22(2,17)18/h3-6H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=57.1463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.427 g/mol  logS: -1.71305  SlogP: -0.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072437  Sterimol/B1: 2.85578  Sterimol/B2: 3.38719  Sterimol/B3: 5.18028
  Sterimol/B4: 5.63036  Sterimol/L: 18.1813 
 
 Surface and Volume Properties
  Accessible surface: 563.368  Positive charged surface: 351.194  Negative charged surface: 212.174  Volume: 300.75
  Hydrophobic surface: 407.558  Hydrophilic surface: 155.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.