PUBCHEM-ZINC06499581

MMsINC code: MMs03769022

• 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)=132.785 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: 0.100156
• Sterimol/B1: 3.33253
• Sterimol/B2: 3.61153
• Sterimol/B3: 4.85625
• Sterimol/B4: 7.46972
• Sterimol/L: 17.1695

Surface and Volume Properties

• Accessible surface: 643.613
• Positive charged surface: 458.645
• Negative charged surface: 184.968
• Volume: 366
• Hydrophobic surface: 318.417
• Hydrophilic surface: 325.196

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