ANALYTICONDISCOVERY-ZINC04200867

MMsINC code: MMs00029608

• Type: Neutral
• Formula: C₂₃H₃₀N₆O₄S
• SMILES: S(CC(=O)N1CC(NC(=O)NCC=C)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C
• InChI: InChI=1/C23H30N6O4S/c1-3-8-25-23(33)27-15-10-19(29(12-15)20(30)13-34-2)22(32)28-18(21(24)31)9-14-11-26-17-7-5-4-6-16(14)17/h3-7,11,15,18-19,26H,1,8-10,12-13H2,2H3,(H2,24,31)(H,28,32)(H2,25,27,33)/t15-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=77.2041 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: 0.103841
• Sterimol/B1: 2.55384
• Sterimol/B2: 3.27722
• Sterimol/B3: 5.75484
• Sterimol/B4: 13.8009
• Sterimol/L: 16.6637

Surface and Volume Properties

• Accessible surface: 809.153
• Positive charged surface: 513.146
• Negative charged surface: 292.109
• Volume: 453.625
• Hydrophobic surface: 478.236
• Hydrophilic surface: 330.917

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