MMsINC Database Search


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MMsINC code: MMs01648876

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S\1CCN(C(=O)c2c(noc2C)-c2ccccc2)/C/1=N/c1ccccc1C

InChI:

InChI=1/C21H19N3O2S/c1-14-8-6-7-11-17(14)22-21-24(12-13-27-21)20(25)18-15(2)26-23-19(18)16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3/b22-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6509 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -6.44303	SlogP: 4.83514	Reactive groups: 0

Topological Properties
Globularity: 0.594183	Sterimol/B1: 3.40381	Sterimol/B2: 4.98475	Sterimol/B3: 5.87334
Sterimol/B4: 7.28274	Sterimol/L: 12.5668

Surface and Volume Properties
Accessible surface: 578.207	Positive charged surface: 323.017	Negative charged surface: 255.19	Volume: 354.875
Hydrophobic surface: 502.903	Hydrophilic surface: 75.304

Pharmacophoric Properties
Hydrogen bond donors: 0	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.