ENAMINE-ZINC00091501

MMsINC code: MMs01223801

• Type: Neutral
• Formula: C₁₇H₁₆NO₃S₂-
• 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)/p-1/b7-5+/t10-/m0/s1

Potential Energy
Epot(MMFF94)=25.9806 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.451 g/mol
• logS: -5.46625
• SlogP: 2.94974
• Reactive groups: 0

Topological Properties

• Globularity: 0.00947088
• Sterimol/B1: 2.47275
• Sterimol/B2: 2.85053
• Sterimol/B3: 3.00472
• Sterimol/B4: 6.64823
• Sterimol/L: 19.397

Surface and Volume Properties

• Accessible surface: 575.373
• Positive charged surface: 297.833
• Negative charged surface: 277.54
• Volume: 308.75
• Hydrophobic surface: 438.767
• Hydrophilic surface: 136.606

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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