PUBCHEM-ZINC06064896

MMsINC code: MMs03519204

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₆S
• SMILES: S(=O)(=O)(NC(C(=O)N1CCC(CC1)C(=O)NCC(O)=O)C)c1ccc(cc1)C
• InChI: InChI=1/C18H25N3O6S/c1-12-3-5-15(6-4-12)28(26,27)20-13(2)18(25)21-9-7-14(8-10-21)17(24)19-11-16(22)23/h3-6,13-14,20H,7-11H2,1-2H3,(H,19,24)(H,22,23)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=46.5414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.479 g/mol
• logS: -2.56784
• SlogP: 0.10122
• Reactive groups: 0

Topological Properties

• Globularity: 0.0598826
• Sterimol/B1: 2.57479
• Sterimol/B2: 2.96508
• Sterimol/B3: 5.58668
• Sterimol/B4: 7.89194
• Sterimol/L: 18.5562

Surface and Volume Properties

• Accessible surface: 663.615
• Positive charged surface: 406.135
• Negative charged surface: 257.48
• Volume: 364.25
• Hydrophobic surface: 395.831
• Hydrophilic surface: 267.784

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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