ENAMINE-ZINC03440126

MMsINC code: MMs01443480

• Type: Neutral
• Formula: C₂₇H₃₄N₂O₅S
• SMILES: S(=O)(=O)(N1CCC(CC1)C(OCC(=O)NC1CCCc2c1cccc2)=O)c1ccc(cc1)C(C)C
• InChI: InChI=1/C27H34N2O5S/c1-19(2)20-10-12-23(13-11-20)35(32,33)29-16-14-22(15-17-29)27(31)34-18-26(30)28-25-9-5-7-21-6-3-4-8-24(21)25/h3-4,6,8,10-13,19,22,25H,5,7,9,14-18H2,1-2H3,(H,28,30)/t25-/m1/s1

Potential Energy
Epot(MMFF94)=77.2928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.644 g/mol
• logS: -6.36116
• SlogP: 4.04317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0764081
• Sterimol/B1: 2.5116
• Sterimol/B2: 3.30364
• Sterimol/B3: 5.39447
• Sterimol/B4: 9.69178
• Sterimol/L: 19.8908

Surface and Volume Properties

• Accessible surface: 815.018
• Positive charged surface: 535.854
• Negative charged surface: 279.164
• Volume: 473.375
• Hydrophobic surface: 645.598
• Hydrophilic surface: 169.42

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