NCID-ZINC05573576

MMsINC code: MMs02476763

• Type: Neutral
• Formula: C₁₅H₂₇NO₁₀S₂
• SMILES: S(C(=S)N(C)C)C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1/C15H27NO10S2/c1-16(2)15(27)28-14-11(23)9(21)12(6(4-18)25-14)26-13-10(22)8(20)7(19)5(3-17)24-13/h5-14,17-23H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10+,11-,12+,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=155.003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.51 g/mol
• logS: -1.24614
• SlogP: -3.8098
• Reactive groups: 0

Topological Properties

• Globularity: 0.120822
• Sterimol/B1: 3.24622
• Sterimol/B2: 4.23279
• Sterimol/B3: 5.46904
• Sterimol/B4: 5.90892
• Sterimol/L: 17.3602

Surface and Volume Properties

• Accessible surface: 657.64
• Positive charged surface: 516.145
• Negative charged surface: 141.494
• Volume: 373.5
• Hydrophobic surface: 319.382
• Hydrophilic surface: 338.258

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0