ANALYTICONDISCOVERY-ZINC08296736

MMsINC code: MMs00039537

• Type: Neutral
• Formula: C₁₉H₁₉N₃O₃S₂
• SMILES: s1cccc1-c1cc2c(NC(=O)C3N(CCC3NC(=O)CSC)C2=O)cc1
• InChI: InChI=1/C19H19N3O3S2/c1-26-10-16(23)20-14-6-7-22-17(14)18(24)21-13-5-4-11(9-12(13)19(22)25)15-3-2-8-27-15/h2-5,8-9,14,17H,6-7,10H2,1H3,(H,20,23)(H,21,24)/t14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=113.3 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.511 g/mol
• logS: -5.33994
• SlogP: 2.4295
• Reactive groups: 0

Topological Properties

• Globularity: 0.0918451
• Sterimol/B1: 2.1559
• Sterimol/B2: 3.71009
• Sterimol/B3: 4.94837
• Sterimol/B4: 7.71891
• Sterimol/L: 19.5185

Surface and Volume Properties

• Accessible surface: 654.053
• Positive charged surface: 351.383
• Negative charged surface: 302.669
• Volume: 352.75
• Hydrophobic surface: 481.019
• Hydrophilic surface: 173.034

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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