NANOSIN-ZINC02019601

MMsINC code: MMs02201211

• Type: Neutral
• Formula: C₁₈H₂₂O₆S₂
• SMILES: S(O)(=O)(=O)c1ccc(cc1)C(C(CC)c1ccc(S(O)(=O)=O)cc1)CC
• InChI: InChI=1/C18H22O6S2/c1-3-17(13-5-9-15(10-6-13)25(19,20)21)18(4-2)14-7-11-16(12-8-14)26(22,23)24/h5-12,17-18H,3-4H2,1-2H3,(H,19,20,21)(H,22,23,24)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=57.1518 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.5 g/mol
• logS: -6.0372
• SlogP: 2.736
• Reactive groups: 0

Topological Properties

• Globularity: 0.192658
• Sterimol/B1: 2.37614
• Sterimol/B2: 2.48766
• Sterimol/B3: 4.9956
• Sterimol/B4: 9.01097
• Sterimol/L: 14.6276

Surface and Volume Properties

• Accessible surface: 608.294
• Positive charged surface: 316.726
• Negative charged surface: 291.569
• Volume: 342.625
• Hydrophobic surface: 325.782
• Hydrophilic surface: 282.512

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1