ENAMINE-ZINC06586315

MMsINC code: MMs01678398

• Type: Neutral
• Formula: C₂₂H₃₆N₃O₃S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N1CCCCC1C)c1ccc(cc1)C(CC)C
• InChI: InChI=1/C22H35N3O3S/c1-4-18(2)20-8-10-21(11-9-20)29(27,28)24-15-13-23(14-16-24)17-22(26)25-12-6-5-7-19(25)3/h8-11,18-19H,4-7,12-17H2,1-3H3/p+1/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=84.9116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.614 g/mol
• logS: -4.4883
• SlogP: 1.4903
• Reactive groups: 0

Topological Properties

• Globularity: 0.128565
• Sterimol/B1: 2.11952
• Sterimol/B2: 3.59366
• Sterimol/B3: 4.23999
• Sterimol/B4: 10.9794
• Sterimol/L: 14.7079

Surface and Volume Properties

• Accessible surface: 646.969
• Positive charged surface: 493.619
• Negative charged surface: 153.349
• Volume: 428
• Hydrophobic surface: 517.799
• Hydrophilic surface: 129.17

Pharmacophoric Properties

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