MMsINC Database Search


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MMsINC code: MMs00239451

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1nc2cc(ccc2cc1CC)C

InChI:

InChI=1/C21H22N2O2S/c1-4-15-11-16-9-8-14(2)10-19(16)23-21(15)26-13-20(24)22-17-6-5-7-18(12-17)25-3/h5-12H,4,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9237 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.5025	SlogP: 4.84499	Reactive groups: 0

Topological Properties
Globularity: 0.0233492	Sterimol/B1: 2.12374	Sterimol/B2: 2.55779	Sterimol/B3: 4.3491
Sterimol/B4: 10.0635	Sterimol/L: 19.2898

Surface and Volume Properties
Accessible surface: 659.084	Positive charged surface: 428.681	Negative charged surface: 225.001	Volume: 356.375
Hydrophobic surface: 546.844	Hydrophilic surface: 112.24

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.