CHEMDIV-ZINC06918173

MMsINC code: MMs01062219

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₃S₂
• SMILES: S1C2C(N=C1Nc1cc(ccc1C)C(=O)NC1CCCCC1)CS(=O)(=O)C2
• InChI: InChI=1/C19H25N3O3S2/c1-12-7-8-13(18(23)20-14-5-3-2-4-6-14)9-15(12)21-19-22-16-10-27(24,25)11-17(16)26-19/h7-9,14,16-17H,2-6,10-11H2,1H3,(H,20,23)(H,21,22)/t16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=78.023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.559 g/mol
• logS: -4.91617
• SlogP: 2.73782
• Reactive groups: 0

Topological Properties

• Globularity: 0.0497454
• Sterimol/B1: 2.18156
• Sterimol/B2: 3.5647
• Sterimol/B3: 3.88325
• Sterimol/B4: 10.5565
• Sterimol/L: 17.6683

Surface and Volume Properties

• Accessible surface: 658.892
• Positive charged surface: 412.272
• Negative charged surface: 246.62
• Volume: 365.375
• Hydrophobic surface: 491.687
• Hydrophilic surface: 167.205

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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