ANALYTICONDISCOVERY-ZINC04260530

MMsINC code: MMs00034602

• Type: Neutral
• Formula: C₂₇H₃₈N₄O₄S
• SMILES: s1c2c(nc1-c1cccnc1)C(CC(=O)NCCN1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H38N4O4S/c1-26-6-5-22(33)27(2,17-32)21(26)15-20-24(30-25(36-20)18-4-3-7-28-16-18)19(26)14-23(34)29-8-9-31-10-12-35-13-11-31/h3-4,7,16,19,21-22,32-33H,5-6,8-15,17H2,1-2H3,(H,29,34)/t19-,21+,22-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=232.027 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.691 g/mol
• logS: -3.41847
• SlogP: 2.45907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0419223
• Sterimol/B1: 2.23962
• Sterimol/B2: 4.55555
• Sterimol/B3: 5.06244
• Sterimol/B4: 9.17422
• Sterimol/L: 19.1465

Surface and Volume Properties

• Accessible surface: 763.907
• Positive charged surface: 587.914
• Negative charged surface: 175.994
• Volume: 483.125
• Hydrophobic surface: 586.859
• Hydrophilic surface: 177.048

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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