MMsINC Database Search


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MMsINC code: MMs00258785

Type: Neutral
Formula: C₂₂H₂₃N₂O₂S+

SMILES:

s1c2cc(OC)ccc2[n+](CC)c1\C=C\C=C\N(C(=O)C)c1ccccc1

InChI:

InChI=1/C22H23N2O2S/c1-4-23-20-14-13-19(26-3)16-21(20)27-22(23)12-8-9-15-24(17(2)25)18-10-6-5-7-11-18/h5-16H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.039 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -4.79877	SlogP: 5.0637	Reactive groups: 0

Topological Properties
Globularity: 0.0258966	Sterimol/B1: 2.38626	Sterimol/B2: 2.57468	Sterimol/B3: 4.72024
Sterimol/B4: 7.44118	Sterimol/L: 20.8692

Surface and Volume Properties
Accessible surface: 667.607	Positive charged surface: 401.993	Negative charged surface: 265.613	Volume: 373.375
Hydrophobic surface: 586.143	Hydrophilic surface: 81.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.