CHEMDIV-ZINC06745195

MMsINC code: MMs01008860

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₆S
• SMILES: S1C2N(C(=O)C2NC(=O)C2CCCCC2)C(C(O)=O)=C(C1)COC(=O)C
• InChI: InChI=1/C17H22N2O6S/c1-9(20)25-7-11-8-26-16-12(15(22)19(16)13(11)17(23)24)18-14(21)10-5-3-2-4-6-10/h10,12,16H,2-8H2,1H3,(H,18,21)(H,23,24)/t12-,16-/m1/s1

Potential Energy
Epot(MMFF94)=74.9321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.437 g/mol
• logS: -3.84683
• SlogP: 0.8684
• Reactive groups: 0

Topological Properties

• Globularity: 0.0570475
• Sterimol/B1: 2.282
• Sterimol/B2: 3.44704
• Sterimol/B3: 4.09346
• Sterimol/B4: 8.35648
• Sterimol/L: 17.7401

Surface and Volume Properties

• Accessible surface: 616.165
• Positive charged surface: 388.011
• Negative charged surface: 193.971
• Volume: 335
• Hydrophobic surface: 383.392
• Hydrophilic surface: 232.773

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