PUBCHEM-ZINC06318097

MMsINC code: MMs03670927

• Type: Neutral
• Formula: C₁₈H₁₈N₂O₆S
• SMILES: S1C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(O)=O)=C(C1)COC(=O)C
• InChI: InChI=1/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17+/m1/s1

Potential Energy
Epot(MMFF94)=98.3944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.416 g/mol
• logS: -3.82168
• SlogP: 0.53077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0266304
• Sterimol/B1: 2.28063
• Sterimol/B2: 2.77134
• Sterimol/B3: 3.86584
• Sterimol/B4: 6.92115
• Sterimol/L: 20.655

Surface and Volume Properties

• Accessible surface: 649.365
• Positive charged surface: 363.439
• Negative charged surface: 259.26
• Volume: 342
• Hydrophobic surface: 394.737
• Hydrophilic surface: 254.628

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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