MMsINC Database Search


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MMsINC code: MMs01570899

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S=C1NC(C(C(=O)c2ccccc2)=C(N1)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H18N2O2S/c1-12-16(18(22)14-6-4-3-5-7-14)17(21-19(24)20-12)13-8-10-15(23-2)11-9-13/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)=68.5765 kcal/mol

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

Topological Properties
Globularity: 0.193042	Sterimol/B1: 2.31749	Sterimol/B2: 4.45723	Sterimol/B3: 6.35636
Sterimol/B4: 7.8484	Sterimol/L: 14.4602

Surface and Volume Properties
Accessible surface: 574.671	Positive charged surface: 323.326	Negative charged surface: 251.344	Volume: 322.625
Hydrophobic surface: 431.305	Hydrophilic surface: 143.366

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.