PUBCHEM-ZINC06537091

MMsINC code: MMs03787790

• Type: Neutral
• Formula: C₁₄H₁₄N₂O₄S
• SMILES: s1ccc(C(=O)N)c1NC(=O)C1C2CC(C=C2)C1C(O)=O
• InChI: InChI=1/C14H14N2O4S/c15-11(17)8-3-4-21-13(8)16-12(18)9-6-1-2-7(5-6)10(9)14(19)20/h1-4,6-7,9-10H,5H2,(H2,15,17)(H,16,18)(H,19,20)/t6-,7+,9-,10+/m1/s1

Potential Energy
Epot(MMFF94)=80.4367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.342 g/mol
• logS: -2.14458
• SlogP: 1.3084
• Reactive groups: 0

Topological Properties

• Globularity: 0.109733
• Sterimol/B1: 3.58015
• Sterimol/B2: 3.68867
• Sterimol/B3: 3.77486
• Sterimol/B4: 5.08806
• Sterimol/L: 13.3009

Surface and Volume Properties

• Accessible surface: 474.793
• Positive charged surface: 293.206
• Negative charged surface: 181.586
• Volume: 258
• Hydrophobic surface: 287.582
• Hydrophilic surface: 187.211

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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