ANALYTICONDISCOVERY-ZINC04200967

MMsINC code: MMs00029690

• Type: Neutral
• Formula: C₂₃H₂₉N₅O₄S₃
• SMILES: s1cccc1CC(NC(=O)C1N(CCC1NC(=O)Nc1cc(SC)ccc1)C(=O)CSC)C(=O)N
• InChI: InChI=1/C23H29N5O4S3/c1-33-13-19(29)28-9-8-17(27-23(32)25-14-5-3-6-15(11-14)34-2)20(28)22(31)26-18(21(24)30)12-16-7-4-10-35-16/h3-7,10-11,17-18,20H,8-9,12-13H2,1-2H3,(H2,24,30)(H,26,31)(H2,25,27,32)/t17-,18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=106.676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 535.714 g/mol
• logS: -5.94583
• SlogP: 2.13677
• Reactive groups: 0

Topological Properties

• Globularity: 0.107946
• Sterimol/B1: 2.22147
• Sterimol/B2: 4.98567
• Sterimol/B3: 5.58992
• Sterimol/B4: 11.307
• Sterimol/L: 20.3365

Surface and Volume Properties

• Accessible surface: 839.139
• Positive charged surface: 477.545
• Negative charged surface: 361.594
• Volume: 481.875
• Hydrophobic surface: 589.177
• Hydrophilic surface: 249.962

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1
• Oprea's lead like rule: 0