MMsINC Database Search


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MMsINC code: MMs01327113

Type: Neutral
Formula: C₂₁H₁₉N₂O₂S+

SMILES:

S\C(\Nc1ccccc1)=C(/[n+]1ccccc1)\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H18N2O2S/c1-25-18-12-10-16(11-13-18)20(24)19(23-14-6-3-7-15-23)21(26)22-17-8-4-2-5-9-17/h2-15H,1H3,(H-,22,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.151 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.41813	SlogP: 4.0336	Reactive groups: 1

Topological Properties
Globularity: 0.0556139	Sterimol/B1: 2.52148	Sterimol/B2: 4.82443	Sterimol/B3: 5.16901
Sterimol/B4: 5.27934	Sterimol/L: 18.3812

Surface and Volume Properties
Accessible surface: 603.55	Positive charged surface: 368.125	Negative charged surface: 235.425	Volume: 346.625
Hydrophobic surface: 510.082	Hydrophilic surface: 93.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.