CHEMDIV-ZINC05067703

MMsINC code: MMs00986664

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₃S
• SMILES: S(=O)(=O)(N(CC(=O)NC1CCCCC1C)C)c1c2ncccc2ccc1
• InChI: InChI=1/C19H25N3O3S/c1-14-7-3-4-10-16(14)21-18(23)13-22(2)26(24,25)17-11-5-8-15-9-6-12-20-19(15)17/h5-6,8-9,11-12,14,16H,3-4,7,10,13H2,1-2H3,(H,21,23)/t14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=57.5085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.493 g/mol
• logS: -3.73246
• SlogP: 2.5502
• Reactive groups: 0

Topological Properties

• Globularity: 0.0636157
• Sterimol/B1: 2.22942
• Sterimol/B2: 2.41208
• Sterimol/B3: 5.9478
• Sterimol/B4: 7.17154
• Sterimol/L: 17.6451

Surface and Volume Properties

• Accessible surface: 615.824
• Positive charged surface: 419.136
• Negative charged surface: 191.778
• Volume: 354.5
• Hydrophobic surface: 510.843
• Hydrophilic surface: 104.981

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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