ANALYTICONDISCOVERY-ZINC04222064

MMsINC code: MMs00030512

• Type: Neutral
• Formula: C₃₀H₄₂N₄O₆S₂
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCN3CCOCC3)C)C(c2nc1NC(=O)CS(=O)(=O)c1ccccc1)C)C
• InChI: InChI=1/C30H42N4O6S2/c1-19(28(37)31-11-12-34-13-15-40-16-14-34)22-9-10-30(3)17-23-26(20(2)25(30)27(22)36)33-29(41-23)32-24(35)18-42(38,39)21-7-5-4-6-8-21/h4-8,19-20,22,25,27,36H,9-18H2,1-3H3,(H,31,37)(H,32,33,35)/t19-,20-,22-,25+,27-,30+/m0/s1

Potential Energy
Epot(MMFF94)=182.812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 618.82 g/mol
• logS: -5.57301
• SlogP: 2.69297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0339574
• Sterimol/B1: 2.18244
• Sterimol/B2: 3.02872
• Sterimol/B3: 5.42584
• Sterimol/B4: 11.1147
• Sterimol/L: 27.2368

Surface and Volume Properties

• Accessible surface: 931.643
• Positive charged surface: 636.465
• Negative charged surface: 295.178
• Volume: 563
• Hydrophobic surface: 679.095
• Hydrophilic surface: 252.548

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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