MMsINC Database Search


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MMsINC code: MMs02711473

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1\C=C\c1ccncc1)c1ccc(OC)cc1

InChI:

InChI=1/C20H18N2O3S/c1-25-18-8-10-19(11-9-18)26(23,24)22-20-5-3-2-4-17(20)7-6-16-12-14-21-15-13-16/h2-15,22H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6848 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -4.39969	SlogP: 4.0614	Reactive groups: 0

Topological Properties
Globularity: 0.218398	Sterimol/B1: 2.16645	Sterimol/B2: 2.99674	Sterimol/B3: 7.81793
Sterimol/B4: 7.86098	Sterimol/L: 15.7161

Surface and Volume Properties
Accessible surface: 610.927	Positive charged surface: 369.099	Negative charged surface: 241.828	Volume: 339.125
Hydrophobic surface: 511.076	Hydrophilic surface: 99.851

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.