MMsINC Database Search


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MMsINC code: MMs00961965

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)NCc1ccccc1OC

InChI:

InChI=1/C21H18N2O3S/c1-25-16-7-8-17-14(10-16)9-15-11-19(27-21(15)23-17)20(24)22-12-13-5-3-4-6-18(13)26-2/h3-11H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7578 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -6.40606	SlogP: 4.6631	Reactive groups: 0

Topological Properties
Globularity: 0.0505004	Sterimol/B1: 3.4277	Sterimol/B2: 4.49546	Sterimol/B3: 4.91138
Sterimol/B4: 5.33853	Sterimol/L: 20.6348

Surface and Volume Properties
Accessible surface: 652.655	Positive charged surface: 400.269	Negative charged surface: 240.465	Volume: 351.875
Hydrophobic surface: 563.007	Hydrophilic surface: 89.648

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.