MMsINC Database Search


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MMsINC code: MMs00240393

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1nc(nc2c1cccc2)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6481 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -6.11149	SlogP: 4.6667	Reactive groups: 0

Topological Properties
Globularity: 0.0285579	Sterimol/B1: 2.35809	Sterimol/B2: 2.62944	Sterimol/B3: 4.87277
Sterimol/B4: 9.40137	Sterimol/L: 19.0401

Surface and Volume Properties
Accessible surface: 674.928	Positive charged surface: 428.386	Negative charged surface: 241.007	Volume: 371.875
Hydrophobic surface: 522.006	Hydrophilic surface: 152.922

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.