CHEMBLOCK-ZINC04693907

MMsINC code: MMs00569959

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₆S
• SMILES: S(CCC1(NC(C2C1C(=O)N(C)C2=O)c1cccc(OC)c1O)C(O)=O)C
• InChI: InChI=1/C18H22N2O6S/c1-20-15(22)11-12(16(20)23)18(17(24)25,7-8-27-3)19-13(11)9-5-4-6-10(26-2)14(9)21/h4-6,11-13,19,21H,7-8H2,1-3H3,(H,24,25)/t11-,12+,13-,18-/m1/s1

Potential Energy
Epot(MMFF94)=104.54 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.448 g/mol
• logS: -2.26783
• SlogP: 0.9481
• Reactive groups: 0

Topological Properties

• Globularity: 0.144576
• Sterimol/B1: 2.28741
• Sterimol/B2: 4.11075
• Sterimol/B3: 4.60611
• Sterimol/B4: 8.36554
• Sterimol/L: 17.3577

Surface and Volume Properties

• Accessible surface: 608.836
• Positive charged surface: 405.214
• Negative charged surface: 203.622
• Volume: 345.75
• Hydrophobic surface: 398.72
• Hydrophilic surface: 210.116

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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