CHEMDIV-ZINC06772521

MMsINC code: MMs01020167

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1CC)c1nc[nH]c1
• InChI: InChI=1/C17H22N4O3S/c1-2-13-6-3-4-8-15(13)20-17(22)14-7-5-9-21(11-14)25(23,24)16-10-18-12-19-16/h3-4,6,8,10,12,14H,2,5,7,9,11H2,1H3,(H,18,19)(H,20,22)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=76.4683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.454 g/mol
• logS: -3.1949
• SlogP: 2.01147
• Reactive groups: 0

Topological Properties

• Globularity: 0.0464326
• Sterimol/B1: 3.1073
• Sterimol/B2: 3.48478
• Sterimol/B3: 3.69921
• Sterimol/B4: 7.46208
• Sterimol/L: 17.0674

Surface and Volume Properties

• Accessible surface: 600.76
• Positive charged surface: 392.074
• Negative charged surface: 208.686
• Volume: 332.375
• Hydrophobic surface: 436.715
• Hydrophilic surface: 164.045

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