NIH-ZINC03894648

MMsINC code: MMs02525993

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₃S
• SMILES: S(=O)(=O)(N1Cc2c(CC1C(=O)NC1CCCCC1C)cccc2)C
• InChI: InChI=1/C18H26N2O3S/c1-13-7-3-6-10-16(13)19-18(21)17-11-14-8-4-5-9-15(14)12-20(17)24(2,22)23/h4-5,8-9,13,16-17H,3,6-7,10-12H2,1-2H3,(H,19,21)/t13-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=73.5761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.483 g/mol
• logS: -3.27183
• SlogP: 2.33417
• Reactive groups: 0

Topological Properties

• Globularity: 0.127448
• Sterimol/B1: 2.25565
• Sterimol/B2: 3.07775
• Sterimol/B3: 4.81557
• Sterimol/B4: 7.96073
• Sterimol/L: 15.3844

Surface and Volume Properties

• Accessible surface: 565.706
• Positive charged surface: 372.576
• Negative charged surface: 193.13
• Volume: 332.625
• Hydrophobic surface: 490.858
• Hydrophilic surface: 74.848

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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