ANALYTICONDISCOVERY-ZINC03841026

MMsINC code: MMs00027849

• Type: Neutral
• Formula: C₂₇H₃₇N₃O₄S
• SMILES: s1c2c(nc1NCc1ccccc1)C(CC(=O)N1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H37N3O4S/c1-26-9-8-22(32)27(2,17-31)21(26)15-20-24(19(26)14-23(33)30-10-12-34-13-11-30)29-25(35-20)28-16-18-6-4-3-5-7-18/h3-7,19,21-22,31-32H,8-17H2,1-2H3,(H,28,29)/t19-,21+,22-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=212.31 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.676 g/mol
• logS: -4.15317
• SlogP: 3.68597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0801201
• Sterimol/B1: 2.74519
• Sterimol/B2: 4.85609
• Sterimol/B3: 5.49589
• Sterimol/B4: 6.56912
• Sterimol/L: 19.3405

Surface and Volume Properties

• Accessible surface: 757.217
• Positive charged surface: 547.934
• Negative charged surface: 209.283
• Volume: 471.375
• Hydrophobic surface: 592.514
• Hydrophilic surface: 164.703

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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