ENAMINE-ZINC02616251

MMsINC code: MMs01252565

• Type: Neutral
• Formula: C₂₇H₂₉N₄O₃S₂+
• SMILES: S(CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1[nH+]c(c([nH]1)-c1ccc(cc1)C)-c1ccc(cc1)C
• InChI: InChI=1/C27H28N4O3S2/c1-18-3-9-21(10-4-18)25-26(22-11-5-19(2)6-12-22)31-27(30-25)35-17-24(32)29-16-15-20-7-13-23(14-8-20)36(28,33)34/h3-14H,15-17H2,1-2H3,(H,29,32)(H,30,31)(H2,28,33,34)/p+1

Potential Energy
Epot(MMFF94)=38.6308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.686 g/mol
• logS: -9.5546
• SlogP: 3.87801
• Reactive groups: 0

Topological Properties

• Globularity: 0.0236375
• Sterimol/B1: 2.26722
• Sterimol/B2: 2.95916
• Sterimol/B3: 4.4401
• Sterimol/B4: 11.1691
• Sterimol/L: 24.7646

Surface and Volume Properties

• Accessible surface: 884.728
• Positive charged surface: 526.09
• Negative charged surface: 358.638
• Volume: 490.5
• Hydrophobic surface: 614.841
• Hydrophilic surface: 269.887

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 1