IFLAB-ZINC04569188

MMsINC code: MMs02059648

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCc1ccccc1C)c1ccccc1
• InChI: InChI=1/C21H25N3O4S/c1-16-8-5-6-9-17(16)14-22-20(25)21(26)23-15-18-10-7-13-24(18)29(27,28)19-11-3-2-4-12-19/h2-6,8-9,11-12,18H,7,10,13-15H2,1H3,(H,22,25)(H,23,26)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=73.6753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.514 g/mol
• logS: -4.43778
• SlogP: 1.84712
• Reactive groups: 0

Topological Properties

• Globularity: 0.0713931
• Sterimol/B1: 2.35437
• Sterimol/B2: 5.53683
• Sterimol/B3: 6.14989
• Sterimol/B4: 6.4192
• Sterimol/L: 17.6965

Surface and Volume Properties

• Accessible surface: 687.507
• Positive charged surface: 407.024
• Negative charged surface: 280.484
• Volume: 384.5
• Hydrophobic surface: 539.765
• Hydrophilic surface: 147.742

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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