CHEMDIV-ZINC04931326

MMsINC code: MMs00970122

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(C)c(cc1)C)c1nc[nH]c1
• InChI: InChI=1/C17H22N4O3S/c1-12-5-6-15(8-13(12)2)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-/m1/s1

Potential Energy
Epot(MMFF94)=81.6615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.454 g/mol
• logS: -3.46705
• SlogP: 2.06594
• Reactive groups: 0

Topological Properties

• Globularity: 0.0874471
• Sterimol/B1: 3.49138
• Sterimol/B2: 3.70213
• Sterimol/B3: 4.92969
• Sterimol/B4: 6.10401
• Sterimol/L: 16.4971

Surface and Volume Properties

• Accessible surface: 603.696
• Positive charged surface: 392.36
• Negative charged surface: 211.337
• Volume: 329.625
• Hydrophobic surface: 453.397
• Hydrophilic surface: 150.299

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