ANALYTICONDISCOVERY-ZINC05433672

MMsINC code: MMs00037480

• Type: Neutral
• Formula: C₁₇H₂₅N₅O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)c1n(ccc1)C)C
• InChI: InChI=1/C17H25N5O5S/c1-20-8-4-6-13(20)17(25)21-9-10-22(28(2,26)27)14(11-21)16(24)19-12-5-3-7-18-15(12)23/h4,6,8,12,14H,3,5,7,9-11H2,1-2H3,(H,18,23)(H,19,24)/t12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=129.308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.483 g/mol
• logS: -0.84557
• SlogP: -1.1349
• Reactive groups: 0

Topological Properties

• Globularity: 0.0605023
• Sterimol/B1: 2.09754
• Sterimol/B2: 3.10912
• Sterimol/B3: 4.1467
• Sterimol/B4: 9.2297
• Sterimol/L: 17.6455

Surface and Volume Properties

• Accessible surface: 628.576
• Positive charged surface: 438.024
• Negative charged surface: 190.553
• Volume: 358.75
• Hydrophobic surface: 447.079
• Hydrophilic surface: 181.497

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1