CHEMDIV-ZINC04931306

MMsINC code: MMs00970116

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(ccc1C)C)c1nc[nH]c1
• InChI: InChI=1/C17H22N4O3S/c1-12-5-6-13(2)15(8-12)20-17(22)14-4-3-7-21(10-14)25(23,24)16-9-18-11-19-16/h5-6,8-9,11,14H,3-4,7,10H2,1-2H3,(H,18,19)(H,20,22)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=79.3577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.454 g/mol
• logS: -3.1536
• SlogP: 2.06594
• Reactive groups: 0

Topological Properties

• Globularity: 0.0663179
• Sterimol/B1: 2.17048
• Sterimol/B2: 2.79256
• Sterimol/B3: 5.08744
• Sterimol/B4: 8.02413
• Sterimol/L: 17.082

Surface and Volume Properties

• Accessible surface: 613.504
• Positive charged surface: 403.865
• Negative charged surface: 209.64
• Volume: 333.625
• Hydrophobic surface: 474.323
• Hydrophilic surface: 139.181

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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