CHEMSTAR-ZINC03871878

MMsINC code: MMs01085824

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=154.39 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: 0.0944091
• Sterimol/B1: 3.06235
• Sterimol/B2: 3.33084
• Sterimol/B3: 5.0301
• Sterimol/B4: 6.01775
• Sterimol/L: 15.9103

Surface and Volume Properties

• Accessible surface: 580.21
• Positive charged surface: 303.804
• Negative charged surface: 254.057
• Volume: 324.625
• Hydrophobic surface: 291.663
• Hydrophilic surface: 288.547

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