ANALYTICONDISCOVERY-ZINC03841837

MMsINC code: MMs00028589

• Type: Neutral
• Formula: C₂₆H₃₄N₄O₅S
• SMILES: s1c2c(nc1NC(OCC=C)=O)C(CC(=O)NCc1cccnc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H34N4O5S/c1-4-10-35-24(34)30-23-29-22-17(11-21(33)28-14-16-6-5-9-27-13-16)25(2)8-7-20(32)26(3,15-31)19(25)12-18(22)36-23/h4-6,9,13,17,19-20,31-32H,1,7-8,10-12,14-15H2,2-3H3,(H,28,33)(H,29,30,34)/t17-,19+,20-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=180.47 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.647 g/mol
• logS: -3.68822
• SlogP: 3.66097
• Reactive groups: 0

Topological Properties

• Globularity: 0.0617726
• Sterimol/B1: 2.5821
• Sterimol/B2: 4.82999
• Sterimol/B3: 8.67975
• Sterimol/B4: 9.00045
• Sterimol/L: 18.4716

Surface and Volume Properties

• Accessible surface: 799.82
• Positive charged surface: 557.851
• Negative charged surface: 241.968
• Volume: 474.625
• Hydrophobic surface: 501.438
• Hydrophilic surface: 298.382

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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