MMsINC Database Search


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MMsINC code: MMs00883725

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

s1c2nc3cc(OC)ccc3cc2cc1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C21H18N2O3S/c1-25-16-6-3-13(4-7-16)12-22-20(24)19-10-15-9-14-5-8-17(26-2)11-18(14)23-21(15)27-19/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)=86.8864 kcal/mol

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

Topological Properties
Globularity: 0.0213486	Sterimol/B1: 2.21701	Sterimol/B2: 2.89614	Sterimol/B3: 4.59785
Sterimol/B4: 7.60363	Sterimol/L: 21.508

Surface and Volume Properties
Accessible surface: 657.314	Positive charged surface: 402.37	Negative charged surface: 243.965	Volume: 351.625
Hydrophobic surface: 556.171	Hydrophilic surface: 101.143

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.