PUBCHEM-ZINC06224694

MMsINC code: MMs03619713

• Type: Neutral
• Formula: C₁₂H₁₈N₂O₃S
• SMILES: s1cccc1CNC(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C12H18N2O3S/c1-3-8(2)10(11(15)16)14-12(17)13-7-9-5-4-6-18-9/h4-6,8,10H,3,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-,10+/m0/s1

Potential Energy
Epot(MMFF94)=5.70512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.353 g/mol
• logS: -2.42071
• SlogP: 2.313
• Reactive groups: 1

Topological Properties

• Globularity: 0.0858226
• Sterimol/B1: 2.46
• Sterimol/B2: 3.34442
• Sterimol/B3: 3.79528
• Sterimol/B4: 7.6065
• Sterimol/L: 14.6606

Surface and Volume Properties

• Accessible surface: 514.44
• Positive charged surface: 296.147
• Negative charged surface: 218.293
• Volume: 254.125
• Hydrophobic surface: 338.348
• Hydrophilic surface: 176.092

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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