ANALYTICONDISCOVERY-ZINC03838813

MMsINC code: MMs00026195

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₅S
• SMILES: s1cccc1C(=O)NC1C=C(CC(O)C1O)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C18H25N3O5S/c1-9(2)6-12(16(19)24)21-17(25)10-7-11(15(23)13(22)8-10)20-18(26)14-4-3-5-27-14/h3-5,7,9,11-13,15,22-23H,6,8H2,1-2H3,(H2,19,24)(H,20,26)(H,21,25)/t11-,12-,13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=63.6208 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.48 g/mol
• logS: -3.48932
• SlogP: -0.0854
• Reactive groups: 0

Topological Properties

• Globularity: 0.158537
• Sterimol/B1: 2.44335
• Sterimol/B2: 4.26809
• Sterimol/B3: 4.85446
• Sterimol/B4: 7.76069
• Sterimol/L: 15.8584

Surface and Volume Properties

• Accessible surface: 667.852
• Positive charged surface: 391.984
• Negative charged surface: 275.868
• Volume: 360.375
• Hydrophobic surface: 377.128
• Hydrophilic surface: 290.724

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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