MMsINC Database Search


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MMsINC code: MMs01650988

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S=C1NC(C(C(=O)c2ccccc2)=C(N1)C)c1ccccc1OC

InChI:

InChI=1/C19H18N2O2S/c1-12-16(18(22)13-8-4-3-5-9-13)17(21-19(24)20-12)14-10-6-7-11-15(14)23-2/h3-11,17H,1-2H3,(H2,20,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1452 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.47566	SlogP: 3.4664	Reactive groups: 1

Topological Properties
Globularity: 0.243083	Sterimol/B1: 2.42047	Sterimol/B2: 2.48881	Sterimol/B3: 6.12615
Sterimol/B4: 9.29192	Sterimol/L: 13.4432

Surface and Volume Properties
Accessible surface: 544.807	Positive charged surface: 304.583	Negative charged surface: 240.224	Volume: 322.625
Hydrophobic surface: 409.907	Hydrophilic surface: 134.9

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.