CHEMBLOCK-ZINC06165861

MMsINC code: MMs00581172

• Type: Neutral
• Formula: C₂₁H₂₄N₄O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NCCc1[nH]c2c(n1)cccc2)c1ccc(cc1)C
• InChI: InChI=1/C21H24N4O3S/c1-15-8-10-16(11-9-15)29(27,28)25-14-4-7-19(25)21(26)22-13-12-20-23-17-5-2-3-6-18(17)24-20/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,22,26)(H,23,24)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=72.8561 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.514 g/mol
• logS: -4.5782
• SlogP: 2.38329
• Reactive groups: 0

Topological Properties

• Globularity: 0.0612589
• Sterimol/B1: 2.41673
• Sterimol/B2: 2.49628
• Sterimol/B3: 5.71471
• Sterimol/B4: 10.0719
• Sterimol/L: 19.7223

Surface and Volume Properties

• Accessible surface: 702.771
• Positive charged surface: 440.303
• Negative charged surface: 262.468
• Volume: 383.75
• Hydrophobic surface: 586.28
• Hydrophilic surface: 116.491

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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