PUBCHEM-ZINC05132742

MMsINC code: MMs03207711

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₃S
• SMILES: S(=O)(=O)(N1CCN(C2CCCCC2)C1=N)c1ccc(cc1)CCNC(=O)\C=C\C
• InChI: InChI=1/C21H30N4O3S/c1-2-6-20(26)23-14-13-17-9-11-19(12-10-17)29(27,28)25-16-15-24(21(25)22)18-7-4-3-5-8-18/h2,6,9-12,18,22H,3-5,7-8,13-16H2,1H3,(H,23,26)/b6-2+,22-21+

Potential Energy
Epot(MMFF94)=24.558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.562 g/mol
• logS: -4.29427
• SlogP: 2.49514
• Reactive groups: 0

Topological Properties

• Globularity: 0.0363604
• Sterimol/B1: 3.70852
• Sterimol/B2: 3.75061
• Sterimol/B3: 4.61986
• Sterimol/B4: 7.02732
• Sterimol/L: 22.553

Surface and Volume Properties

• Accessible surface: 723.141
• Positive charged surface: 486.348
• Negative charged surface: 236.793
• Volume: 401
• Hydrophobic surface: 571.354
• Hydrophilic surface: 151.787

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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