PUBCHEM-ZINC06928672

MMsINC code: MMs03904666

• Type: Neutral
• Formula: C₁₉H₂₃N₅O₃S
• SMILES: S(CCC(N)c1occ(n1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C
• InChI: InChI=1/C19H23N5O3S/c1-28-7-6-13(20)19-24-16(10-27-19)18(26)23-15(17(21)25)8-11-9-22-14-5-3-2-4-12(11)14/h2-5,9-10,13,15,22H,6-8,20H2,1H3,(H2,21,25)(H,23,26)/t13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=69.8836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.491 g/mol
• logS: -3.58668
• SlogP: 1.83067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0727684
• Sterimol/B1: 3.15446
• Sterimol/B2: 3.67124
• Sterimol/B3: 5.42734
• Sterimol/B4: 8.23847
• Sterimol/L: 18.1411

Surface and Volume Properties

• Accessible surface: 694.928
• Positive charged surface: 418.956
• Negative charged surface: 272.291
• Volume: 369.875
• Hydrophobic surface: 421.19
• Hydrophilic surface: 273.738

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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