MMsINC Database Search


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MMsINC code: MMs01781545

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S1\C(=C\c2ccc(OCC=C)cc2)\C(=O)N=C1N1CCCCCC1

InChI:

InChI=1/C19H22N2O2S/c1-2-13-23-16-9-7-15(8-10-16)14-17-18(22)20-19(24-17)21-11-5-3-4-6-12-21/h2,7-10,14H,1,3-6,11-13H2/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6112 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -4.58197	SlogP: 4.0977	Reactive groups: 0

Topological Properties
Globularity: 0.0267692	Sterimol/B1: 3.34675	Sterimol/B2: 3.59545	Sterimol/B3: 3.76735
Sterimol/B4: 5.26546	Sterimol/L: 19.8966

Surface and Volume Properties
Accessible surface: 614.805	Positive charged surface: 397.014	Negative charged surface: 217.791	Volume: 334.5
Hydrophobic surface: 455.566	Hydrophilic surface: 159.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.