ANALYTICONDISCOVERY-ZINC03841619

MMsINC code: MMs00028349

• Type: Neutral
• Formula: C₂₅H₃₄N₄O₅S
• SMILES: s1c2c(nc1NC(=O)COC)C(CC(=O)NCc1cccnc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C25H34N4O5S/c1-24-7-6-19(31)25(2,14-30)18(24)10-17-22(29-23(35-17)28-21(33)13-34-3)16(24)9-20(32)27-12-15-5-4-8-26-11-15/h4-5,8,11,16,18-19,30-31H,6-7,9-10,12-14H2,1-3H3,(H,27,32)(H,28,29,33)/t16-,18+,19-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=208.281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.636 g/mol
• logS: -3.25781
• SlogP: 2.51137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0646436
• Sterimol/B1: 2.59099
• Sterimol/B2: 4.83406
• Sterimol/B3: 7.78622
• Sterimol/B4: 9.80548
• Sterimol/L: 16.4624

Surface and Volume Properties

• Accessible surface: 774.467
• Positive charged surface: 583.135
• Negative charged surface: 191.332
• Volume: 458
• Hydrophobic surface: 542.352
• Hydrophilic surface: 232.115

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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