MMsINC Database Search


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MMsINC code: MMs02002438

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1C)C)c1nccn1-c1ccc(OCC)cc1

InChI:

InChI=1/C21H23N3O2S/c1-4-26-18-9-7-17(8-10-18)24-12-11-22-21(24)27-14-20(25)23-19-13-15(2)5-6-16(19)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)=110.573 kcal/mol

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

Topological Properties
Globularity: 0.0378691	Sterimol/B1: 2.24146	Sterimol/B2: 2.88387	Sterimol/B3: 4.15052
Sterimol/B4: 10.9067	Sterimol/L: 18.8139

Surface and Volume Properties
Accessible surface: 695.159	Positive charged surface: 449.296	Negative charged surface: 245.863	Volume: 373.25
Hydrophobic surface: 579.84	Hydrophilic surface: 115.319

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.