PUBCHEM-ZINC06499593

MMsINC code: MMs03769033

• Type: Neutral
• Formula: C₁₇H₂₉N₃O₆S
• SMILES: S(C1C(C)C(NC1C(O)=O)C(C(O)C)C(O)=O)C1CC(NC1)C(=O)N(C)C
• InChI: InChI=1/C17H29N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-14,18-19,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9+,10-,11-,12-,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=145.287 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.5 g/mol
• logS: -0.9587
• SlogP: -0.9504
• Reactive groups: 0

Topological Properties

• Globularity: 0.0987341
• Sterimol/B1: 3.09785
• Sterimol/B2: 4.74496
• Sterimol/B3: 5.38398
• Sterimol/B4: 6.71371
• Sterimol/L: 17.1974

Surface and Volume Properties

• Accessible surface: 631.585
• Positive charged surface: 465.935
• Negative charged surface: 165.65
• Volume: 363.5
• Hydrophobic surface: 328.972
• Hydrophilic surface: 302.613

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1