PUBCHEM-ZINC03617957

MMsINC code: MMs03023578

• Type: Neutral
• Formula: C₂₀H₂₀N₄O₂S
• SMILES: s1c(nnc1NC(=O)c1ccccc1OC)NC1CCCc2c1cccc2
• InChI: InChI=1/C20H20N4O2S/c1-26-17-12-5-4-10-15(17)18(25)22-20-24-23-19(27-20)21-16-11-6-8-13-7-2-3-9-14(13)16/h2-5,7,9-10,12,16H,6,8,11H2,1H3,(H,21,23)(H,22,24,25)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=94.7633 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.472 g/mol
• logS: -6.41042
• SlogP: 4.38397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0567514
• Sterimol/B1: 2.156
• Sterimol/B2: 2.45885
• Sterimol/B3: 5.58759
• Sterimol/B4: 6.89804
• Sterimol/L: 18.6628

Surface and Volume Properties

• Accessible surface: 645.99
• Positive charged surface: 399.84
• Negative charged surface: 246.15
• Volume: 350
• Hydrophobic surface: 546.84
• Hydrophilic surface: 99.15

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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