KEYORGANICS-ZINC01389931

MMsINC code: MMs02098895

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₅S
• SMILES: S(=O)(=O)(NNC(=O)C1CC=CCC1C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C15H18N2O5S/c1-10-6-8-11(9-7-10)23(21,22)17-16-14(18)12-4-2-3-5-13(12)15(19)20/h2-3,6-9,12-13,17H,4-5H2,1H3,(H,16,18)(H,19,20)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=70.0217 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.384 g/mol
• logS: -2.19121
• SlogP: 0.97152
• Reactive groups: 0

Topological Properties

• Globularity: 0.126745
• Sterimol/B1: 3.36187
• Sterimol/B2: 3.54038
• Sterimol/B3: 4.43948
• Sterimol/B4: 6.45195
• Sterimol/L: 15.4667

Surface and Volume Properties

• Accessible surface: 557.079
• Positive charged surface: 321.633
• Negative charged surface: 235.446
• Volume: 290.875
• Hydrophobic surface: 351.935
• Hydrophilic surface: 205.144

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1