ENAMINE-ZINC03217727

MMsINC code: MMs01311306

• Type: Neutral
• Formula: C₂₇H₂₈N₂O₅S₂
• SMILES: s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1cc(S(=O)(=O)N2c3c(CC2C)cccc3)ccc1
• InChI: InChI=1/C27H28N2O5S2/c1-3-34-27(31)24-21-12-5-7-14-23(21)35-26(24)28-25(30)19-10-8-11-20(16-19)36(32,33)29-17(2)15-18-9-4-6-13-22(18)29/h4,6,8-11,13,16-17H,3,5,7,12,14-15H2,1-2H3,(H,28,30)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=119.612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.662 g/mol
• logS: -7.36613
• SlogP: 5.19571
• Reactive groups: 0

Topological Properties

• Globularity: 0.0408165
• Sterimol/B1: 2.42337
• Sterimol/B2: 4.18959
• Sterimol/B3: 4.19805
• Sterimol/B4: 10.7488
• Sterimol/L: 19.2797

Surface and Volume Properties

• Accessible surface: 806.631
• Positive charged surface: 484.467
• Negative charged surface: 322.164
• Volume: 473.375
• Hydrophobic surface: 654.733
• Hydrophilic surface: 151.898

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0