NCID-ZINC01708944

MMsINC code: MMs02336644

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₃S
• SMILES: S(=O)(=O)(\N=C\1/NC(Cc2ccccc2)C(=O)N/1C1CCCCC1)c1ccc(cc1)C
• InChI: InChI=1/C23H27N3O3S/c1-17-12-14-20(15-13-17)30(28,29)25-23-24-21(16-18-8-4-2-5-9-18)22(27)26(23)19-10-6-3-7-11-19/h2,4-5,8-9,12-15,19,21H,3,6-7,10-11,16H2,1H3,(H,24,25)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=47.2979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.553 g/mol
• logS: -5.95064
• SlogP: 3.41549
• Reactive groups: 0

Topological Properties

• Globularity: 0.0942967
• Sterimol/B1: 3.69019
• Sterimol/B2: 3.7437
• Sterimol/B3: 3.95074
• Sterimol/B4: 10.4027
• Sterimol/L: 17.4281

Surface and Volume Properties

• Accessible surface: 710.812
• Positive charged surface: 429.152
• Negative charged surface: 281.66
• Volume: 402
• Hydrophobic surface: 629.851
• Hydrophilic surface: 80.961

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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