CHEMBLOCK-ZINC04581194

MMsINC code: MMs00559555

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₅S
• SMILES: S(CCC1(NC(C2C1C(=O)N(C(C)C)C2=O)c1ccccc1O)C(O)=O)C
• InChI: InChI=1/C19H24N2O5S/c1-10(2)21-16(23)13-14(17(21)24)19(18(25)26,8-9-27-3)20-15(13)11-6-4-5-7-12(11)22/h4-7,10,13-15,20,22H,8-9H2,1-3H3,(H,25,26)/t13-,14-,15-,19+/m0/s1

Potential Energy
Epot(MMFF94)=79.1585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.476 g/mol
• logS: -2.87187
• SlogP: 1.7181
• Reactive groups: 0

Topological Properties

• Globularity: 0.292578
• Sterimol/B1: 2.3226
• Sterimol/B2: 4.15135
• Sterimol/B3: 5.57234
• Sterimol/B4: 8.70727
• Sterimol/L: 13.9209

Surface and Volume Properties

• Accessible surface: 597.729
• Positive charged surface: 358.297
• Negative charged surface: 239.431
• Volume: 356.625
• Hydrophobic surface: 369.428
• Hydrophilic surface: 228.301

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 1