MMsINC Database Search


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MMsINC code: MMs01311996

Type: Neutral
Formula: C₁₅H₁₂N₂O₂S

SMILES:

s1c2cc(NC(=O)c3ccc(OC)cc3)ccc2nc1

InChI:

InChI=1/C15H12N2O2S/c1-19-12-5-2-10(3-6-12)15(18)17-11-4-7-13-14(8-11)20-9-16-13/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0748 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -4.09036	SlogP: 3.5572	Reactive groups: 0

Topological Properties
Globularity: 0.0153815	Sterimol/B1: 2.6664	Sterimol/B2: 3.01351	Sterimol/B3: 3.34625
Sterimol/B4: 4.78609	Sterimol/L: 17.9448

Surface and Volume Properties
Accessible surface: 504.833	Positive charged surface: 299.727	Negative charged surface: 205.106	Volume: 260.5
Hydrophobic surface: 403.519	Hydrophilic surface: 101.314

Pharmacophoric Properties
Hydrogen bond donors: 1	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.