NCID-ZINC04962403

MMsINC code: MMs02419114

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₇S
• SMILES: S(Cc1ccc(OC)cc1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C18H25N3O7S/c1-28-12-4-2-11(3-5-12)9-29-10-14(17(25)20-8-16(23)24)21-15(22)7-6-13(19)18(26)27/h2-5,13-14H,6-10,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=87.4894 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.478 g/mol
• logS: -2.51257
• SlogP: 0.0725
• Reactive groups: 0

Topological Properties

• Globularity: 0.0574133
• Sterimol/B1: 3.41783
• Sterimol/B2: 3.73101
• Sterimol/B3: 4.80628
• Sterimol/B4: 11.8189
• Sterimol/L: 17.8905

Surface and Volume Properties

• Accessible surface: 753.372
• Positive charged surface: 504.691
• Negative charged surface: 248.681
• Volume: 382.125
• Hydrophobic surface: 391.975
• Hydrophilic surface: 361.397

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 0