MMsINC Database Search


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MMsINC code: MMs00209072

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1cc(OC)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O4S/c1-17-8-10-21(11-9-17)30(27,28)25(19-6-3-7-20(13-19)29-2)16-22(26)24-15-18-5-4-12-23-14-18/h3-14H,15-16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.989 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -4.32893	SlogP: 3.17672	Reactive groups: 0

Topological Properties
Globularity: 0.0668657	Sterimol/B1: 2.27644	Sterimol/B2: 2.29798	Sterimol/B3: 5.74954
Sterimol/B4: 11.5312	Sterimol/L: 17.7974

Surface and Volume Properties
Accessible surface: 709.484	Positive charged surface: 447.871	Negative charged surface: 261.613	Volume: 394
Hydrophobic surface: 592.056	Hydrophilic surface: 117.428

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.