ANALYTICONDISCOVERY-ZINC04200762

MMsINC code: MMs00029522

• Type: Neutral
• Formula: C₃₀H₃₆N₄O₆S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)c1ccccc1
• InChI: InChI=1/C30H36N4O6S/c1-40-30(37)26(18-22-19-31-25-15-9-8-14-24(22)25)32-28(35)27-20-33(41(38,39)23-12-6-3-7-13-23)16-17-34(27)29(36)21-10-4-2-5-11-21/h3,6-9,12-15,19,21,26-27,31H,2,4-5,10-11,16-18,20H2,1H3,(H,32,35)/t26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=160.488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.706 g/mol
• logS: -6.06839
• SlogP: 2.85017
• Reactive groups: 0

Topological Properties

• Globularity: 0.141692
• Sterimol/B1: 2.43273
• Sterimol/B2: 3.88423
• Sterimol/B3: 5.42504
• Sterimol/B4: 13.5964
• Sterimol/L: 18.1779

Surface and Volume Properties

• Accessible surface: 842.568
• Positive charged surface: 557.931
• Negative charged surface: 280.668
• Volume: 535.75
• Hydrophobic surface: 707.476
• Hydrophilic surface: 135.092

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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