PUBCHEM-ZINC03029737

MMsINC code: MMs02982841

• Type: Neutral
• Formula: C₁₉H₁₉N₃OS
• SMILES: S1CC(N=C1c1cccnc1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C19H19N3OS/c23-18(17-12-24-19(22-17)14-7-4-10-20-11-14)21-16-9-3-6-13-5-1-2-8-15(13)16/h1-2,4-5,7-8,10-11,16-17H,3,6,9,12H2,(H,21,23)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=90.3883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.447 g/mol
• logS: -4.56443
• SlogP: 3.23287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0705917
• Sterimol/B1: 2.5172
• Sterimol/B2: 3.05588
• Sterimol/B3: 5.07612
• Sterimol/B4: 7.54183
• Sterimol/L: 16.9758

Surface and Volume Properties

• Accessible surface: 574.48
• Positive charged surface: 375.169
• Negative charged surface: 199.311
• Volume: 324.5
• Hydrophobic surface: 473.443
• Hydrophilic surface: 101.037

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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