NIH-ZINC04039270

MMsINC code: MMs02528304

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₆S
• SMILES: s1cccc1C1N(CCN2CCOCC2)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C(OC)=O
• InChI: InChI=1/C23H27N3O6S/c1-13-16(14(2)24-18(13)23(30)31-3)20(27)17-19(15-5-4-12-33-15)26(22(29)21(17)28)7-6-25-8-10-32-11-9-25/h4-5,12,17,19,24H,6-11H2,1-3H3/t17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=91.2495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.55 g/mol
• logS: -3.20871
• SlogP: 1.85884
• Reactive groups: 0

Topological Properties

• Globularity: 0.0696314
• Sterimol/B1: 2.17962
• Sterimol/B2: 4.03933
• Sterimol/B3: 4.47126
• Sterimol/B4: 9.37813
• Sterimol/L: 20.5255

Surface and Volume Properties

• Accessible surface: 736.885
• Positive charged surface: 492.258
• Negative charged surface: 244.627
• Volume: 430.75
• Hydrophobic surface: 568.507
• Hydrophilic surface: 168.378

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 0