ANALYTICONDISCOVERY-ZINC05397378

MMsINC code: MMs00036021

• Type: Neutral
• Formula: C₂₄H₂₉N₅O₄S
• SMILES: s1cccc1C(=O)N1CC(N(CC1)C(=O)c1ccc(N(C)C)cc1)C(=O)NC1CCCNC1=O
• InChI: InChI=1/C24H29N5O4S/c1-27(2)17-9-7-16(8-10-17)23(32)29-13-12-28(24(33)20-6-4-14-34-20)15-19(29)22(31)26-18-5-3-11-25-21(18)30/h4,6-10,14,18-19H,3,5,11-13,15H2,1-2H3,(H,25,30)(H,26,31)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=267.675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.593 g/mol
• logS: -4.03994
• SlogP: 1.1757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0484971
• Sterimol/B1: 2.57324
• Sterimol/B2: 4.93196
• Sterimol/B3: 7.12497
• Sterimol/B4: 7.66483
• Sterimol/L: 18.3181

Surface and Volume Properties

• Accessible surface: 733.753
• Positive charged surface: 502.486
• Negative charged surface: 231.267
• Volume: 441
• Hydrophobic surface: 601.372
• Hydrophilic surface: 132.381

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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