MMsINC Database Search


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MMsINC code: MMs00192573

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccccc2C)\C(=O)N=C1N1CCOCC1

InChI:

InChI=1/C19H18N2O3S/c1-13-4-2-3-5-15(13)16-7-6-14(24-16)12-17-18(22)20-19(25-17)21-8-10-23-11-9-21/h2-7,12H,8-11H2,1H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0673 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.99159	SlogP: 3.55752	Reactive groups: 0

Topological Properties
Globularity: 0.0690604	Sterimol/B1: 2.34795	Sterimol/B2: 4.39602	Sterimol/B3: 5.28558
Sterimol/B4: 6.88836	Sterimol/L: 15.7044

Surface and Volume Properties
Accessible surface: 596.501	Positive charged surface: 386.964	Negative charged surface: 209.537	Volume: 330
Hydrophobic surface: 484.58	Hydrophilic surface: 111.921

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.