CHEMDIV-ZINC06877754

MMsINC code: MMs01053251

• Type: Neutral
• Formula: C₁₇H₂₄N₄OS
• SMILES: S(C(CC)C(=O)NC1CCC(CC1)C)c1[nH]c2cccnc2n1
• InChI: InChI=1/C17H24N4OS/c1-3-14(16(22)19-12-8-6-11(2)7-9-12)23-17-20-13-5-4-10-18-15(13)21-17/h4-5,10-12,14H,3,6-9H2,1-2H3,(H,19,22)(H,18,20,21)/t11-,12+,14-/m0/s1

Potential Energy
Epot(MMFF94)=39.6753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.472 g/mol
• logS: -6.09455
• SlogP: 3.5235
• Reactive groups: 0

Topological Properties

• Globularity: 0.151908
• Sterimol/B1: 2.46765
• Sterimol/B2: 2.6015
• Sterimol/B3: 5.27566
• Sterimol/B4: 10.2745
• Sterimol/L: 13.8274

Surface and Volume Properties

• Accessible surface: 578.86
• Positive charged surface: 404.789
• Negative charged surface: 174.071
• Volume: 322.875
• Hydrophobic surface: 434.09
• Hydrophilic surface: 144.77

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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