MICROSOURCE-ZINC03977830

MMsINC code: MMs02188419

• Type: Neutral
• Formula: C₁₈H₂₄O₅S
• SMILES: S(Oc1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C)(O)(=O)=O
• InChI: InChI=1/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=106.253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.451 g/mol
• logS: -4.76319
• SlogP: 2.51947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0942129
• Sterimol/B1: 1.969
• Sterimol/B2: 3.7775
• Sterimol/B3: 4.65923
• Sterimol/B4: 5.16653
• Sterimol/L: 15.9324

Surface and Volume Properties

• Accessible surface: 535.298
• Positive charged surface: 339.764
• Negative charged surface: 195.534
• Volume: 309.75
• Hydrophobic surface: 347.357
• Hydrophilic surface: 187.941

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1