ENAMINE-ZINC03352227

MMsINC code: MMs01390329

• Type: Neutral
• Formula: C₂₄H₃₁N₄O₃S₂+
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NC(CCSC)c1[nH+]c2c([nH]1)cccc2
• InChI: InChI=1/C24H30N4O3S2/c1-32-17-14-22(23-25-20-8-4-5-9-21(20)26-23)27-24(29)18-10-12-19(13-11-18)33(30,31)28-15-6-2-3-7-16-28/h4-5,8-13,22H,2-3,6-7,14-17H2,1H3,(H,25,26)(H,27,29)/p+1/t22-/m0/s1

Potential Energy
Epot(MMFF94)=44.4769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.669 g/mol
• logS: -5.58917
• SlogP: 3.8664
• Reactive groups: 0

Topological Properties

• Globularity: 0.0667895
• Sterimol/B1: 2.24117
• Sterimol/B2: 4.08526
• Sterimol/B3: 4.63676
• Sterimol/B4: 13.5405
• Sterimol/L: 18.1354

Surface and Volume Properties

• Accessible surface: 795.645
• Positive charged surface: 505.44
• Negative charged surface: 290.205
• Volume: 459.375
• Hydrophobic surface: 622.616
• Hydrophilic surface: 173.029

Pharmacophoric Properties

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