ANALYTICONDISCOVERY-ZINC03838786

MMsINC code: MMs00026176

• Type: Neutral
• Formula: C₁₂H₂₁N₃O₆S
• SMILES: S(=O)(=O)(CCC(NC(=O)C=1CC(O)C(O)C(N)C=1)C(=O)N)C
• InChI: InChI=1/C12H21N3O6S/c1-22(20,21)3-2-8(11(14)18)15-12(19)6-4-7(13)10(17)9(16)5-6/h4,7-10,16-17H,2-3,5,13H2,1H3,(H2,14,18)(H,15,19)/t7-,8+,9-,10-/m1/s1

Potential Energy
Epot(MMFF94)=54.7107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.381 g/mol
• logS: -0.18706
• SlogP: -3.2296
• Reactive groups: 0

Topological Properties

• Globularity: 0.0884501
• Sterimol/B1: 2.10944
• Sterimol/B2: 2.74497
• Sterimol/B3: 4.13304
• Sterimol/B4: 8.93112
• Sterimol/L: 14.8178

Surface and Volume Properties

• Accessible surface: 553.001
• Positive charged surface: 345.092
• Negative charged surface: 207.909
• Volume: 284.875
• Hydrophobic surface: 219.886
• Hydrophilic surface: 333.115

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1