CHEMDIV-ZINC06749488

MMsINC code: MMs01012197

• Type: Neutral
• Formula: C₂₁H₂₀N₄O₂S
• SMILES: s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NC2CCCc3c2cccc3)cc1C
• InChI: InChI=1/C21H20N4O2S/c1-13-9-17-19(28-13)10-18-21(27)25(22-12-24(17)18)11-20(26)23-16-8-4-6-14-5-2-3-7-15(14)16/h2-3,5,7,9-10,12,16H,4,6,8,11H2,1H3,(H,23,26)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=94.5468 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.483 g/mol
• logS: -5.17824
• SlogP: 3.54769
• Reactive groups: 0

Topological Properties

• Globularity: 0.0483154
• Sterimol/B1: 2.54473
• Sterimol/B2: 4.63794
• Sterimol/B3: 5.36763
• Sterimol/B4: 5.47304
• Sterimol/L: 19.0797

Surface and Volume Properties

• Accessible surface: 637.408
• Positive charged surface: 380.569
• Negative charged surface: 256.839
• Volume: 361.25
• Hydrophobic surface: 523.413
• Hydrophilic surface: 113.995

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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