SIAL-ZINC04535676

MMsINC code: MMs03919227

• Type: Neutral
• Formula: C₁₇H₁₈N₂O₆S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(C(O)=O)c1ccccc1
• InChI: InChI=1/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10-,11+,14-/m0/s1

Potential Energy
Epot(MMFF94)=133.987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.405 g/mol
• logS: -3.35001
• SlogP: 0.4865
• Reactive groups: 0

Topological Properties

• Globularity: 0.099263
• Sterimol/B1: 2.60383
• Sterimol/B2: 4.12588
• Sterimol/B3: 4.29041
• Sterimol/B4: 5.31676
• Sterimol/L: 16.3506

Surface and Volume Properties

• Accessible surface: 580.941
• Positive charged surface: 286.47
• Negative charged surface: 260.492
• Volume: 324.375
• Hydrophobic surface: 298.89
• Hydrophilic surface: 282.051

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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