MMsINC Database Search


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MMsINC code: MMs00085856

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C16H14N2O3S/c1-21-15-8-9-16(14-7-3-2-6-13(14)15)22(19,20)18-12-5-4-10-17-11-12/h2-11,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8934 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -3.71684	SlogP: 3.0442	Reactive groups: 0

Topological Properties
Globularity: 0.272616	Sterimol/B1: 2.1448	Sterimol/B2: 4.23262	Sterimol/B3: 5.10227
Sterimol/B4: 8.19204	Sterimol/L: 12.2156

Surface and Volume Properties
Accessible surface: 505.382	Positive charged surface: 312.34	Negative charged surface: 186.195	Volume: 280.625
Hydrophobic surface: 410.403	Hydrophilic surface: 94.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.