ANALYTICONDISCOVERY-ZINC04221782

MMsINC code: MMs00030157

• Type: Neutral
• Formula: C₁₇H₂₇N₃O₇S
• SMILES: S(CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(CC(C)C)C(=O)N)CC(O)=O
• InChI: InChI=1/C17H27N3O7S/c1-8(2)3-11(16(18)26)20-17(27)9-4-10(15(25)12(21)5-9)19-13(22)6-28-7-14(23)24/h4,8,10-12,15,21,25H,3,5-7H2,1-2H3,(H2,18,26)(H,19,22)(H,20,27)(H,23,24)/t10-,11-,12-,15-/m1/s1

Potential Energy
Epot(MMFF94)=82.8809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.483 g/mol
• logS: -2.90247
• SlogP: -1.6429
• Reactive groups: 0

Topological Properties

• Globularity: 0.116195
• Sterimol/B1: 2.35162
• Sterimol/B2: 3.91658
• Sterimol/B3: 5.75731
• Sterimol/B4: 9.03529
• Sterimol/L: 18.2637

Surface and Volume Properties

• Accessible surface: 707.148
• Positive charged surface: 463.882
• Negative charged surface: 243.266
• Volume: 372.25
• Hydrophobic surface: 279.078
• Hydrophilic surface: 428.07

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0