PUBCHEM-ZINC05138757

MMsINC code: MMs03210760

• Type: Neutral
• Formula: C₁₄H₁₉NO₃S
• SMILES: SCC(C(C)c1ccccc1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C14H19NO3S/c1-9(11-6-4-3-5-7-11)12(8-19)13(16)15-10(2)14(17)18/h3-7,9-10,12,19H,8H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,12-/m0/s1

Potential Energy
Epot(MMFF94)=90.647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.376 g/mol
• logS: -3.17569
• SlogP: 1.9254
• Reactive groups: 1

Topological Properties

• Globularity: 0.0897047
• Sterimol/B1: 2.07912
• Sterimol/B2: 3.26605
• Sterimol/B3: 4.40814
• Sterimol/B4: 6.89937
• Sterimol/L: 15.3621

Surface and Volume Properties

• Accessible surface: 501.006
• Positive charged surface: 323.161
• Negative charged surface: 177.845
• Volume: 267.25
• Hydrophobic surface: 327.857
• Hydrophilic surface: 173.149

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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