ENAMINE-ZINC06530526

MMsINC code: MMs01667770

• Type: Neutral
• Formula: C₁₈H₃₀N₃O₃S+
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CC[NH2+]CC(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C18H29N3O3S/c1-13-4-3-5-17(14(13)2)21-18(22)12-20-11-10-15-6-8-16(9-7-15)25(19,23)24/h6-9,13-14,17,20H,3-5,10-12H2,1-2H3,(H,21,22)(H2,19,23,24)/p+1/t13-,14+,17-/m0/s1

Potential Energy
Epot(MMFF94)=21.0046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.522 g/mol
• logS: -3.74977
• SlogP: 0.38077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0441746
• Sterimol/B1: 2.83093
• Sterimol/B2: 3.15217
• Sterimol/B3: 5.39634
• Sterimol/B4: 5.7942
• Sterimol/L: 20.9231

Surface and Volume Properties

• Accessible surface: 678.117
• Positive charged surface: 453.863
• Negative charged surface: 224.254
• Volume: 364.75
• Hydrophobic surface: 445.289
• Hydrophilic surface: 232.828

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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