CHEMDIV-ZINC04959941

MMsINC code: MMs00973858

• Type: Neutral
• Formula: C₂₀H₂₇N₅O₂S
• SMILES: s1cccc1C(N1CCN(CC1)C)C(NC(=O)C(=O)NCc1cccnc1)C
• InChI: InChI=1/C20H27N5O2S/c1-15(23-20(27)19(26)22-14-16-5-3-7-21-13-16)18(17-6-4-12-28-17)25-10-8-24(2)9-11-25/h3-7,12-13,15,18H,8-11,14H2,1-2H3,(H,22,26)(H,23,27)/t15-,18+/m0/s1

Potential Energy
Epot(MMFF94)=116.746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.535 g/mol
• logS: -2.29184
• SlogP: 1.6146
• Reactive groups: 0

Topological Properties

• Globularity: 0.0469863
• Sterimol/B1: 2.02606
• Sterimol/B2: 4.77673
• Sterimol/B3: 5.42566
• Sterimol/B4: 6.73411
• Sterimol/L: 20.1553

Surface and Volume Properties

• Accessible surface: 687.839
• Positive charged surface: 499.495
• Negative charged surface: 188.344
• Volume: 387.625
• Hydrophobic surface: 565.313
• Hydrophilic surface: 122.526

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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