PUBCHEM-ZINC06008065

MMsINC code: MMs03486446

• Type: Neutral
• Formula: C₁₇H₁₇NO₃S₂
• SMILES: s1c2CC(CCc2c(C(O)=O)c1NC(=O)\C=C/c1sccc1)C
• InChI: InChI=1/C17H17NO3S2/c1-10-4-6-12-13(9-10)23-16(15(12)17(20)21)18-14(19)7-5-11-3-2-8-22-11/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,18,19)(H,20,21)/b7-5-/t10-/m0/s1

Potential Energy
Epot(MMFF94)=93.1496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.459 g/mol
• logS: -5.2058
• SlogP: 4.28444
• Reactive groups: 0

Topological Properties

• Globularity: 0.0346947
• Sterimol/B1: 2.61317
• Sterimol/B2: 3.03635
• Sterimol/B3: 3.54945
• Sterimol/B4: 8.41938
• Sterimol/L: 15.3349

Surface and Volume Properties

• Accessible surface: 572.988
• Positive charged surface: 330.51
• Negative charged surface: 242.478
• Volume: 308.25
• Hydrophobic surface: 443.924
• Hydrophilic surface: 129.064

Pharmacophoric Properties

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