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AURORAFEINCHEMIE-ZINC03956705

 MMsINC code: MMs00458447
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-/m0/s1

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Potential Energy
Epot(MMFF94)=57.7144 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: 0.180583  Sterimol/B1: 2.16325  Sterimol/B2: 3.43983  Sterimol/B3: 5.12562
  Sterimol/B4: 11.5484  Sterimol/L: 13.9352 
 
 Surface and Volume Properties
  Accessible surface: 640.788  Positive charged surface: 394.614  Negative charged surface: 246.174  Volume: 343.5
  Hydrophobic surface: 384.413  Hydrophilic surface: 256.375
 
 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.