CHEMDIV-ZINC03895787

MMsINC code: MMs00917600

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CNC(=O)C1CCCCC1
• InChI: InChI=1/C17H25N3O4S/c18-25(23,24)15-8-6-13(7-9-15)10-11-19-16(21)12-20-17(22)14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H,19,21)(H,20,22)(H2,18,23,24)

Potential Energy
Epot(MMFF94)=24.0229 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.47 g/mol
• logS: -3.84618
• SlogP: 0.68917
• Reactive groups: 0

Topological Properties

• Globularity: 0.0261166
• Sterimol/B1: 2.74282
• Sterimol/B2: 3.08619
• Sterimol/B3: 4.64574
• Sterimol/B4: 5.25237
• Sterimol/L: 21.9886

Surface and Volume Properties

• Accessible surface: 652.93
• Positive charged surface: 430.658
• Negative charged surface: 222.272
• Volume: 339.25
• Hydrophobic surface: 426.631
• Hydrophilic surface: 226.299

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