MMsINC Database Search


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MMsINC code: MMs02029297

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1OCC)c1nccn1-c1cc(ccc1C)C

InChI:

InChI=1/C21H23N3O2S/c1-4-26-19-8-6-5-7-17(19)23-20(25)14-27-21-22-11-12-24(21)18-13-15(2)9-10-16(18)3/h5-13H,4,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.562 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -6.33852	SlogP: 4.61864	Reactive groups: 0

Topological Properties
Globularity: 0.0560512	Sterimol/B1: 3.55947	Sterimol/B2: 3.88807	Sterimol/B3: 4.13404
Sterimol/B4: 8.25558	Sterimol/L: 19.0742

Surface and Volume Properties
Accessible surface: 701.536	Positive charged surface: 461.987	Negative charged surface: 239.548	Volume: 373.25
Hydrophobic surface: 588.583	Hydrophilic surface: 112.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.