PUBCHEM-ZINC05724212

MMsINC code: MMs03359849

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₆S
• SMILES: S=C(Nc1n(cnc1C(=O)N)C1OC(CO)C(O)C1O)NC(=O)c1ccccc1
• InChI: InChI=1/C17H19N5O6S/c18-13(26)10-14(20-17(29)21-15(27)8-4-2-1-3-5-8)22(7-19-10)16-12(25)11(24)9(6-23)28-16/h1-5,7,9,11-12,16,23-25H,6H2,(H2,18,26)(H2,20,21,27,29)/t9-,11+,12+,16-/m0/s1

Potential Energy
Epot(MMFF94)=196.701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.434 g/mol
• logS: -3.59748
• SlogP: -1.1842
• Reactive groups: 0

Topological Properties

• Globularity: 0.0980384
• Sterimol/B1: 3.87162
• Sterimol/B2: 4.1209
• Sterimol/B3: 4.58946
• Sterimol/B4: 9.13744
• Sterimol/L: 16.0653

Surface and Volume Properties

• Accessible surface: 644.311
• Positive charged surface: 412.621
• Negative charged surface: 231.69
• Volume: 354.375
• Hydrophobic surface: 312.982
• Hydrophilic surface: 331.329

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