ANALYTICONDISCOVERY-ZINC04277954

MMsINC code: MMs00035473

• Type: Neutral
• Formula: C₂₉H₃₀N₆O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)Nc1ccccc1)c1ccccc1
• InChI: InChI=1/C29H30N6O5S/c30-27(36)25(17-20-18-31-24-14-8-7-13-23(20)24)33-28(37)26-19-34(29(38)32-21-9-3-1-4-10-21)15-16-35(26)41(39,40)22-11-5-2-6-12-22/h1-14,18,25-26,31H,15-17,19H2,(H2,30,36)(H,32,38)(H,33,37)/t25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=163.379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.662 g/mol
• logS: -5.74934
• SlogP: 2.28767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0897323
• Sterimol/B1: 2.59982
• Sterimol/B2: 3.0993
• Sterimol/B3: 5.29414
• Sterimol/B4: 14.2115
• Sterimol/L: 17.8066

Surface and Volume Properties

• Accessible surface: 854.825
• Positive charged surface: 510.232
• Negative charged surface: 340.576
• Volume: 519.25
• Hydrophobic surface: 655.401
• Hydrophilic surface: 199.424

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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