CHEMDIV-ZINC04598423

MMsINC code: MMs00939000

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₃S₂
• SMILES: S1C2C(N=C1Nc1ccc(cc1)C(=O)NC1CCCCC1C)CS(=O)(=O)C2
• InChI: InChI=1/C19H25N3O3S2/c1-12-4-2-3-5-15(12)21-18(23)13-6-8-14(9-7-13)20-19-22-16-10-27(24,25)11-17(16)26-19/h6-9,12,15-17H,2-5,10-11H2,1H3,(H,20,22)(H,21,23)/t12-,15+,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=73.2702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.559 g/mol
• logS: -4.95747
• SlogP: 2.6754
• Reactive groups: 0

Topological Properties

• Globularity: 0.0616113
• Sterimol/B1: 1.969
• Sterimol/B2: 3.94103
• Sterimol/B3: 4.24386
• Sterimol/B4: 6.68306
• Sterimol/L: 18.8163

Surface and Volume Properties

• Accessible surface: 647.886
• Positive charged surface: 399.98
• Negative charged surface: 247.906
• Volume: 365.5
• Hydrophobic surface: 459.592
• Hydrophilic surface: 188.294

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1