MMsINC Database Search


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MMsINC code: MMs00218245

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(CC(=O)NCc1ccccc1)c1nc2c(cc1C)cc(OCC)cc2

InChI:

InChI=1/C21H22N2O2S/c1-3-25-18-9-10-19-17(12-18)11-15(2)21(23-19)26-14-20(24)22-13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.709 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.78461	SlogP: 4.61682	Reactive groups: 0

Topological Properties
Globularity: 0.0247146	Sterimol/B1: 2.57273	Sterimol/B2: 3.61675	Sterimol/B3: 3.61861
Sterimol/B4: 9.64518	Sterimol/L: 19.4592

Surface and Volume Properties
Accessible surface: 686.942	Positive charged surface: 424.529	Negative charged surface: 256.754	Volume: 359.25
Hydrophobic surface: 560.645	Hydrophilic surface: 126.297

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.