ENAMINE-ZINC03450896

MMsINC code: MMs01450474

• Type: Neutral
• Formula: C₂₂H₂₅N₅O₂S₃
• SMILES: s1cc(nc1Nc1ccc(cc1)C)CSc1nc2cc(S(=O)(=O)N)ccc2n1CCCC
• InChI: InChI=1/C22H25N5O2S3/c1-3-4-11-27-20-10-9-18(32(23,28)29)12-19(20)26-22(27)31-14-17-13-30-21(25-17)24-16-7-5-15(2)6-8-16/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,25)(H2,23,28,29)

Potential Energy
Epot(MMFF94)=47.4968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.673 g/mol
• logS: -8.07897
• SlogP: 5.81742
• Reactive groups: 0

Topological Properties

• Globularity: 0.0276419
• Sterimol/B1: 2.48161
• Sterimol/B2: 3.71787
• Sterimol/B3: 3.81143
• Sterimol/B4: 11.7211
• Sterimol/L: 22.8342

Surface and Volume Properties

• Accessible surface: 801.746
• Positive charged surface: 470.601
• Negative charged surface: 331.145
• Volume: 435.875
• Hydrophobic surface: 547.312
• Hydrophilic surface: 254.434

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: 1
• Oprea's lead like rule: 0