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AURORAFEINCHEMIE-ZINC03956707

 MMsINC code: MMs00458449
Type: Neutral
Formula: C15H22N2O9S
SMILES:   S(C(=O)N)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1NC(=O)C
InChI:   InChI=1/C15H22N2O9S/c1-6(18)17-11-13(25-9(4)21)12(24-8(3)20)10(5-23-7(2)19)26-14(11)27-15(16)22/h10-14H,5H2,1-4H3,(H2,16,22)(H,17,18)/t10-,11-,12-,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=54.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.412 g/mol  logS: -2.51567  SlogP: -0.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607318  Sterimol/B1: 3.28245  Sterimol/B2: 3.30971  Sterimol/B3: 5.33831
  Sterimol/B4: 8.77756  Sterimol/L: 15.3568 
 
 Surface and Volume Properties
  Accessible surface: 651.447  Positive charged surface: 406.805  Negative charged surface: 244.642  Volume: 346.75
  Hydrophobic surface: 397.633  Hydrophilic surface: 253.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.