ENAMINE-ZINC03419823

MMsINC code: MMs01431236

• Type: Neutral
• Formula: C₁₈H₂₈N₃O₃S+
• SMILES: s1cccc1C(=O)N1CCCC1C(=O)NCC([NH+]1CCOCC1)(C)C
• InChI: InChI=1/C18H27N3O3S/c1-18(2,20-8-10-24-11-9-20)13-19-16(22)14-5-3-7-21(14)17(23)15-6-4-12-25-15/h4,6,12,14H,3,5,7-11,13H2,1-2H3,(H,19,22)/p+1/t14-/m0/s1

Potential Energy
Epot(MMFF94)=77.4602 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.506 g/mol
• logS: -2.77604
• SlogP: 0.1626
• Reactive groups: 0

Topological Properties

• Globularity: 0.216575
• Sterimol/B1: 2.09155
• Sterimol/B2: 5.39596
• Sterimol/B3: 5.65983
• Sterimol/B4: 6.99659
• Sterimol/L: 13.5174

Surface and Volume Properties

• Accessible surface: 574.442
• Positive charged surface: 423.309
• Negative charged surface: 151.134
• Volume: 358
• Hydrophobic surface: 492.265
• Hydrophilic surface: 82.177

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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