ANALYTICONDISCOVERY-ZINC04201075

MMsINC code: MMs00029745

• Type: Neutral
• Formula: C₂₃H₃₀N₆O₄S
• SMILES: S(CC(=O)N1CCC(NC(=O)NCC=C)C1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C
• InChI: InChI=1/C23H30N6O4S/c1-3-9-25-23(33)28-17-8-10-29(19(30)13-34-2)20(17)22(32)27-18(21(24)31)11-14-12-26-16-7-5-4-6-15(14)16/h3-7,12,17-18,20,26H,1,8-11,13H2,2H3,(H2,24,31)(H,27,32)(H2,25,28,33)/t17-,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=73.8049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.597 g/mol
• logS: -4.08003
• SlogP: 0.49817
• Reactive groups: 1

Topological Properties

• Globularity: 0.16309
• Sterimol/B1: 4.63624
• Sterimol/B2: 5.11257
• Sterimol/B3: 6.8153
• Sterimol/B4: 7.4088
• Sterimol/L: 17.9371

Surface and Volume Properties

• Accessible surface: 764.169
• Positive charged surface: 471.971
• Negative charged surface: 288.3
• Volume: 456.875
• Hydrophobic surface: 475.741
• Hydrophilic surface: 288.428

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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