IFLAB-ZINC04569103

MMsINC code: MMs02059615

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCc1ccccc1)c1ccccc1
• InChI: InChI=1/C21H25N3O4S/c25-20(22-14-13-17-8-3-1-4-9-17)21(26)23-16-18-10-7-15-24(18)29(27,28)19-11-5-2-6-12-19/h1-6,8-9,11-12,18H,7,10,13-16H2,(H,22,25)(H,23,26)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=76.6134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.514 g/mol
• logS: -4.02533
• SlogP: 1.31477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0359822
• Sterimol/B1: 2.6932
• Sterimol/B2: 4.76844
• Sterimol/B3: 5.16443
• Sterimol/B4: 5.86186
• Sterimol/L: 22.2844

Surface and Volume Properties

• Accessible surface: 716.135
• Positive charged surface: 424.447
• Negative charged surface: 291.688
• Volume: 387.375
• Hydrophobic surface: 567.413
• Hydrophilic surface: 148.722

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