ANALYTICONDISCOVERY-ZINC03841164

MMsINC code: MMs00027980

• Type: Neutral
• Formula: C₂₀H₂₄N₄O₃S
• SMILES: S(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C20H24N4O3S/c1-28-11-18(25)22-13-6-7-24-17(9-13)19(26)23-16(20(24)27)8-12-10-21-15-5-3-2-4-14(12)15/h2-5,10,13,16-17,21H,6-9,11H2,1H3,(H,22,25)(H,23,26)/t13-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=119.243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.503 g/mol
• logS: -3.81463
• SlogP: 1.04757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0256911
• Sterimol/B1: 3.29997
• Sterimol/B2: 3.40989
• Sterimol/B3: 3.91673
• Sterimol/B4: 5.46167
• Sterimol/L: 22.2094

Surface and Volume Properties

• Accessible surface: 660.919
• Positive charged surface: 404.289
• Negative charged surface: 252.13
• Volume: 370.25
• Hydrophobic surface: 447.036
• Hydrophilic surface: 213.883

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1