MMsINC Database Search


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MMsINC code: MMs03857315

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S=C1NC(C(C(=O)C)=C(N1)C)c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C19H18N2O2S/c1-12-17(13(2)22)18(21-19(24)20-12)14-7-6-10-16(11-14)23-15-8-4-3-5-9-15/h3-11,18H,1-2H3,(H2,20,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.553 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.44745	SlogP: 3.9562	Reactive groups: 1

Topological Properties
Globularity: 0.0969063	Sterimol/B1: 2.50206	Sterimol/B2: 4.26523	Sterimol/B3: 4.73064
Sterimol/B4: 7.05902	Sterimol/L: 16.3032

Surface and Volume Properties
Accessible surface: 581.966	Positive charged surface: 305.173	Negative charged surface: 276.793	Volume: 322
Hydrophobic surface: 439.951	Hydrophilic surface: 142.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.