ENAMINE-ZINC05864049

MMsINC code: MMs01643447

• Type: Neutral
• Formula: C₁₇H₂₁NO₄S
• SMILES: S(=O)(=O)(NC12CC3CC(C1)CC(C2)C3)c1cc(ccc1)C(O)=O
• InChI: InChI=1/C17H21NO4S/c19-16(20)14-2-1-3-15(7-14)23(21,22)18-17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13,18H,4-6,8-10H2,(H,19,20)/t11-,12+,13-,17-

Potential Energy
Epot(MMFF94)=58.2976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.424 g/mol
• logS: -4.01874
• SlogP: 2.6319
• Reactive groups: 0

Topological Properties

• Globularity: 0.220575
• Sterimol/B1: 2.38747
• Sterimol/B2: 2.77984
• Sterimol/B3: 5.64751
• Sterimol/B4: 6.43436
• Sterimol/L: 13.8768

Surface and Volume Properties

• Accessible surface: 504.278
• Positive charged surface: 324.568
• Negative charged surface: 179.709
• Volume: 292.75
• Hydrophobic surface: 336.156
• Hydrophilic surface: 168.122

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