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MMsINC code: MMs01211285

Type: Tautomer
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(Cc1cc(ccc1)C(O)=O)c1nc(cc(n1)N(Cc1ccccc1)C)COC

InChI:

InChI=1/C22H23N3O3S/c1-25(13-16-7-4-3-5-8-16)20-12-19(14-28-2)23-22(24-20)29-15-17-9-6-10-18(11-17)21(26)27/h3-12H,13-15H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5931 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -5.92387	SlogP: 5.0491	Reactive groups: 0

Topological Properties
Globularity: 0.0924685	Sterimol/B1: 3.27536	Sterimol/B2: 5.28454	Sterimol/B3: 7.09423
Sterimol/B4: 7.13459	Sterimol/L: 17.8739

Surface and Volume Properties
Accessible surface: 717.405	Positive charged surface: 484.155	Negative charged surface: 233.25	Volume: 394.125
Hydrophobic surface: 549.698	Hydrophilic surface: 167.707

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1

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Parent related molecule:

MMs01211284
COMGENEX-ZINC06801878