CHEMDIV-ZINC06772537

MMsINC code: MMs01020181

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)C)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C20H21N3O5S/c1-13(24)14-4-3-5-16(10-14)21-20(26)12-23(2)29(27,28)17-7-8-18-15(11-17)6-9-19(25)22-18/h3-5,7-8,10-11H,6,9,12H2,1-2H3,(H,21,26)(H,22,25)

Potential Energy
Epot(MMFF94)=77.3211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.47 g/mol
• logS: -3.87502
• SlogP: 2.03307
• Reactive groups: 0

Topological Properties

• Globularity: 0.267738
• Sterimol/B1: 2.51848
• Sterimol/B2: 5.28819
• Sterimol/B3: 6.26556
• Sterimol/B4: 6.99732
• Sterimol/L: 14.1349

Surface and Volume Properties

• Accessible surface: 617.275
• Positive charged surface: 370.622
• Negative charged surface: 246.653
• Volume: 371
• Hydrophobic surface: 418.036
• Hydrophilic surface: 199.239

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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