IFLAB-ZINC04583816

MMsINC code: MMs02061671

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(=O)Nc1cc(ccc1C)C
• InChI: InChI=1/C18H21N3O4S/c1-12-3-4-13(2)16(11-12)21-18(23)17(22)20-10-9-14-5-7-15(8-6-14)26(19,24)25/h3-8,11H,9-10H2,1-2H3,(H,20,22)(H,21,23)(H2,19,24,25)

Potential Energy
Epot(MMFF94)=64.2472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.449 g/mol
• logS: -4.44991
• SlogP: 1.24821
• Reactive groups: 0

Topological Properties

• Globularity: 0.0225628
• Sterimol/B1: 2.02967
• Sterimol/B2: 3.60913
• Sterimol/B3: 3.7164
• Sterimol/B4: 7.6863
• Sterimol/L: 21.0934

Surface and Volume Properties

• Accessible surface: 654.889
• Positive charged surface: 378.546
• Negative charged surface: 276.343
• Volume: 342.375
• Hydrophobic surface: 435.888
• Hydrophilic surface: 219.001

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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