PUBCHEM-ZINC06172913

MMsINC code: MMs03579675

• Type: Neutral
• Formula: C₂₁H₂₇N₄O₄S₂+
• SMILES: S(CC(=O)Nc1ccccc1OCC)c1[n+](c2c([nH]1)cc(S(=O)(=O)N)cc2)CCCC
• InChI: InChI=1/C21H26N4O4S2/c1-3-5-12-25-18-11-10-15(31(22,27)28)13-17(18)24-21(25)30-14-20(26)23-16-8-6-7-9-19(16)29-4-2/h6-11,13H,3-5,12,14H2,1-2H3,(H3,22,23,26,27,28)/p+1

Potential Energy
Epot(MMFF94)=49.9215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.603 g/mol
• logS: -6.94217
• SlogP: 3.2988
• Reactive groups: 0

Topological Properties

• Globularity: 0.0236124
• Sterimol/B1: 2.45254
• Sterimol/B2: 3.02529
• Sterimol/B3: 3.84261
• Sterimol/B4: 12.6844
• Sterimol/L: 18.5651

Surface and Volume Properties

• Accessible surface: 778.219
• Positive charged surface: 496.76
• Negative charged surface: 281.458
• Volume: 421.875
• Hydrophobic surface: 489.264
• Hydrophilic surface: 288.955

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 0

Drug- and Lead-like Properties

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