ANALYTICONDISCOVERY-ZINC04200821

MMsINC code: MMs00029571

• Type: Neutral
• Formula: C₁₅H₂₆N₄O₇S
• SMILES: S(=O)(=O)(CCC(NC(=O)C=1CC(O)C(O)C(NC(=O)CNC)C=1)C(=O)N)C
• InChI: InChI=1/C15H26N4O7S/c1-17-7-12(21)18-10-5-8(6-11(20)13(10)22)15(24)19-9(14(16)23)3-4-27(2,25)26/h5,9-11,13,17,20,22H,3-4,6-7H2,1-2H3,(H2,16,23)(H,18,21)(H,19,24)/t9-,10+,11+,13+/m0/s1

Potential Energy
Epot(MMFF94)=76.5096 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.46 g/mol
• logS: -0.43521
• SlogP: -3.8527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609933
• Sterimol/B1: 3.53243
• Sterimol/B2: 4.22816
• Sterimol/B3: 4.34267
• Sterimol/B4: 7.44391
• Sterimol/L: 18.861

Surface and Volume Properties

• Accessible surface: 678.375
• Positive charged surface: 455.863
• Negative charged surface: 222.512
• Volume: 351.875
• Hydrophobic surface: 328.123
• Hydrophilic surface: 350.252

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0