SIAL-ZINC04556498

MMsINC code: MMs03922627

• Type: Neutral
• Formula: C₁₂H₁₉NO₁₃S
• SMILES: S(OC1C(O)C=C(OC1OC(C(O)C(N)C=O)C(O)CO)C(O)=O)(O)(=O)=O
• InChI: InChI=1/C12H19NO13S/c13-4(2-14)8(18)9(6(17)3-15)25-12-10(26-27(21,22)23)5(16)1-7(24-12)11(19)20/h1-2,4-6,8-10,12,15-18H,3,13H2,(H,19,20)(H,21,22,23)/t4-,5-,6-,8-,9+,10-,12-/m1/s1

Potential Energy
Epot(MMFF94)=109.07 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.344 g/mol
• logS: 0.46032
• SlogP: -5.0801
• Reactive groups: 1

Topological Properties

• Globularity: 0.457483
• Sterimol/B1: 4.52089
• Sterimol/B2: 5.20497
• Sterimol/B3: 6.31347
• Sterimol/B4: 6.58173
• Sterimol/L: 12.5545

Surface and Volume Properties

• Accessible surface: 571.248
• Positive charged surface: 357.714
• Negative charged surface: 213.534
• Volume: 310.5
• Hydrophobic surface: 114.117
• Hydrophilic surface: 457.131

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• 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: 2
• Oprea's lead like rule: 0