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SIAL-ZINC04556514

MMsINC code: MMs03922651

Type: Neutral
Formula: C15H23NO17S2
SMILES:   S(OC1C(O)C=C(OC1OC(C(O)C(NC(=O)CC)C=O)C(O)COS(O)(=O)=O)C(O)=
O)(O)(=O)=O
InChI:   InChI=1/C15H23NO17S2/c1-2-10(20)16-6(4-17)11(21)12(8(19)5-30-34(24,25)26)32-15-13(33-35(27,28)29)7(18)3-9(31-15)14(22)23/h3-4,6-8,11-13,15,18-19,21H,2,5H2,1H3,(H,16,20)(H,22,23)(H,24,25,26)(H,27,28,29)/t6-,7+,8+,11-,12+,13+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=78.7676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.471 g/mol  logS: -0.70767  SlogP: -5.2512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221955  Sterimol/B1: 4.84889  Sterimol/B2: 5.69695  Sterimol/B3: 5.86581
  Sterimol/B4: 6.29287  Sterimol/L: 17.0105 
 
 Surface and Volume Properties
  Accessible surface: 724.723  Positive charged surface: 397.366  Negative charged surface: 327.357  Volume: 399.125
  Hydrophobic surface: 181.202  Hydrophilic surface: 543.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 12  Hydrogen bond acceptors: 17  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs03922652
SIAL-ZINC04556514