NCID-ZINC04773113

MMsINC code: MMs02403264

• Type: Neutral
• Formula: C₁₉H₂₇N₅O₄S
• SMILES: SCC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1c2c([nH]c1)cccc2)C(=O)NN
• InChI: InChI=1/C19H27N5O4S/c1-19(2,3)28-18(27)23-14(16(25)22-15(10-29)17(26)24-20)8-11-9-21-13-7-5-4-6-12(11)13/h4-7,9,14-15,21,29H,8,10,20H2,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=142.065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.522 g/mol
• logS: -4.36035
• SlogP: 1.00817
• Reactive groups: 1

Topological Properties

• Globularity: 0.0757463
• Sterimol/B1: 3.57418
• Sterimol/B2: 3.80416
• Sterimol/B3: 4.55255
• Sterimol/B4: 8.91789
• Sterimol/L: 17.6123

Surface and Volume Properties

• Accessible surface: 656.802
• Positive charged surface: 424.716
• Negative charged surface: 228.952
• Volume: 388
• Hydrophobic surface: 353.46
• Hydrophilic surface: 303.342

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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