CHEMDIV-ZINC02929148

MMsINC code: MMs00893300

• Type: Neutral
• Formula: C₂₇H₃₂N₄O₄S
• SMILES: S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CCCCCC1)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C27H32N4O4S/c32-26-14-11-18-15-21(12-13-23(18)30-26)36(34,35)31-25(27(33)29-20-7-3-1-2-4-8-20)16-19-17-28-24-10-6-5-9-22(19)24/h5-6,9-10,12-13,15,17,20,25,28,31H,1-4,7-8,11,14,16H2,(H,29,33)(H,30,32)/t25-/m0/s1

Potential Energy
Epot(MMFF94)=71.0568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.643 g/mol
• logS: -5.76894
• SlogP: 3.78114
• Reactive groups: 0

Topological Properties

• Globularity: 0.123871
• Sterimol/B1: 2.49831
• Sterimol/B2: 5.4162
• Sterimol/B3: 5.93342
• Sterimol/B4: 6.70594
• Sterimol/L: 17.2961

Surface and Volume Properties

• Accessible surface: 715.516
• Positive charged surface: 441.292
• Negative charged surface: 271.428
• Volume: 471.125
• Hydrophobic surface: 527.515
• Hydrophilic surface: 188.001

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1
• Oprea's lead like rule: 0