IFLAB-ZINC04569650

MMsINC code: MMs02059897

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCC)c1cc(ccc1C)C
• InChI: InChI=1/C18H27N3O4S/c1-4-9-19-17(22)18(23)20-12-15-6-5-10-21(15)26(24,25)16-11-13(2)7-8-14(16)3/h7-8,11,15H,4-6,9-10,12H2,1-3H3,(H,19,22)(H,20,23)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=81.0449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.497 g/mol
• logS: -3.35933
• SlogP: 1.09894
• Reactive groups: 0

Topological Properties

• Globularity: 0.0708755
• Sterimol/B1: 3.99135
• Sterimol/B2: 4.30725
• Sterimol/B3: 5.54545
• Sterimol/B4: 6.02653
• Sterimol/L: 16.411

Surface and Volume Properties

• Accessible surface: 624.404
• Positive charged surface: 420.561
• Negative charged surface: 203.843
• Volume: 357.75
• Hydrophobic surface: 492.768
• Hydrophilic surface: 131.636

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