ANALYTICONDISCOVERY-ZINC03838517

MMsINC code: MMs00025960

• Type: Neutral
• Formula: C₂₃H₃₄N₄O₅S
• SMILES: s1cccc1CC(=O)NC1CC(N(CC1)C(=O)C1NCCC1)C(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C23H34N4O5S/c1-14(2)20(23(31)32-3)26-21(29)18-12-15(25-19(28)13-16-6-5-11-33-16)8-10-27(18)22(30)17-7-4-9-24-17/h5-6,11,14-15,17-18,20,24H,4,7-10,12-13H2,1-3H3,(H,25,28)(H,26,29)/t15-,17+,18-,20+/m0/s1

Potential Energy
Epot(MMFF94)=150.575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.614 g/mol
• logS: -3.64892
• SlogP: 0.83217
• Reactive groups: 0

Topological Properties

• Globularity: 0.128846
• Sterimol/B1: 2.16459
• Sterimol/B2: 2.92122
• Sterimol/B3: 6.8558
• Sterimol/B4: 10.5771
• Sterimol/L: 19.8734

Surface and Volume Properties

• Accessible surface: 785.6
• Positive charged surface: 549.271
• Negative charged surface: 236.329
• Volume: 450.25
• Hydrophobic surface: 637.52
• Hydrophilic surface: 148.08

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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