MMsINC Database Search


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MMsINC code: MMs02624124

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S=C1N(C(=O)/C(/C1)=C\c1ccc(N(C)C)cc1)c1cc(O)ccc1

InChI:

InChI=1/C19H18N2O2S/c1-20(2)15-8-6-13(7-9-15)10-14-11-18(24)21(19(14)23)16-4-3-5-17(22)12-16/h3-10,12,22H,11H2,1-2H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.265 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.0011	SlogP: 3.6059	Reactive groups: 0

Topological Properties
Globularity: 0.0757379	Sterimol/B1: 2.64022	Sterimol/B2: 2.72768	Sterimol/B3: 4.67912
Sterimol/B4: 7.63169	Sterimol/L: 16.1739

Surface and Volume Properties
Accessible surface: 592.134	Positive charged surface: 381.028	Negative charged surface: 211.106	Volume: 324.75
Hydrophobic surface: 461.081	Hydrophilic surface: 131.053

Pharmacophoric Properties
Hydrogen bond donors: 1	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.