MMsINC Database Search


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MMsINC code: MMs01644119

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S1CCN=C1NC(=O)c1ccccc1Oc1ccccc1

InChI:

InChI=1/C16H14N2O2S/c19-15(18-16-17-10-11-21-16)13-8-4-5-9-14(13)20-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3376 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.99248	SlogP: 3.3115	Reactive groups: 0

Topological Properties
Globularity: 0.0473639	Sterimol/B1: 2.31668	Sterimol/B2: 3.45448	Sterimol/B3: 3.65664
Sterimol/B4: 7.95409	Sterimol/L: 15.81

Surface and Volume Properties
Accessible surface: 530.004	Positive charged surface: 324.729	Negative charged surface: 205.276	Volume: 275.625
Hydrophobic surface: 427.606	Hydrophilic surface: 102.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.