MMsINC Database Search


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MMsINC code: MMs00379942

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1nc2c(cc1CC)cc1OCOc1c2

InChI:

InChI=1/C22H23N3O3S/c1-4-14-9-15-10-19-20(28-13-27-19)11-18(15)24-22(14)29-12-21(26)23-16-5-7-17(8-6-16)25(2)3/h5-11H,4,12-13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.071 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -5.86071	SlogP: 4.32267	Reactive groups: 0

Topological Properties
Globularity: 0.0190783	Sterimol/B1: 2.08257	Sterimol/B2: 2.5402	Sterimol/B3: 4.39085
Sterimol/B4: 9.62911	Sterimol/L: 20.6139

Surface and Volume Properties
Accessible surface: 704.608	Positive charged surface: 493.098	Negative charged surface: 205.268	Volume: 384.625
Hydrophobic surface: 545.669	Hydrophilic surface: 158.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.