ANALYTICONDISCOVERY-ZINC04260552

MMsINC code: MMs00034618

• Type: Neutral
• Formula: C₂₇H₃₁N₃O₄S
• SMILES: s1c2c(nc1-c1cccnc1)C(CC(=O)Nc1ccccc1O)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H31N3O4S/c1-26-10-9-22(33)27(2,15-31)21(26)13-20-24(30-25(35-20)16-6-5-11-28-14-16)17(26)12-23(34)29-18-7-3-4-8-19(18)32/h3-8,11,14,17,21-22,31-33H,9-10,12-13,15H2,1-2H3,(H,29,34)/t17-,21+,22-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=233.125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.628 g/mol
• logS: -4.69101
• SlogP: 4.35497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0842677
• Sterimol/B1: 2.50171
• Sterimol/B2: 4.56838
• Sterimol/B3: 5.90261
• Sterimol/B4: 8.07129
• Sterimol/L: 16.8504

Surface and Volume Properties

• Accessible surface: 715.171
• Positive charged surface: 478.525
• Negative charged surface: 236.646
• Volume: 455.5
• Hydrophobic surface: 514.701
• Hydrophilic surface: 200.47

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: 0
• Oprea's lead like rule: 0