ANALYTICONDISCOVERY-ZINC04221596

MMsINC code: MMs00029977

• Type: Neutral
• Formula: C₁₆H₂₈N₄O₇S
• SMILES: S(=O)(=O)(CCC(NC(=O)C=1CC(O)C(O)C(NC(=O)C(NC)C)C=1)C(=O)N)C
• InChI: InChI=1/C16H28N4O7S/c1-8(18-2)15(24)20-11-6-9(7-12(21)13(11)22)16(25)19-10(14(17)23)4-5-28(3,26)27/h6,8,10-13,18,21-22H,4-5,7H2,1-3H3,(H2,17,23)(H,19,25)(H,20,24)/t8-,10-,11+,12+,13+/m0/s1

Potential Energy
Epot(MMFF94)=77.0389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.487 g/mol
• logS: -0.76242
• SlogP: -3.4642
• Reactive groups: 0

Topological Properties

• Globularity: 0.0632428
• Sterimol/B1: 3.20137
• Sterimol/B2: 4.73066
• Sterimol/B3: 4.77893
• Sterimol/B4: 7.04685
• Sterimol/L: 19.098

Surface and Volume Properties

• Accessible surface: 694.383
• Positive charged surface: 454.09
• Negative charged surface: 240.292
• Volume: 371
• Hydrophobic surface: 336.833
• Hydrophilic surface: 357.55

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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