MMsINC Database Search


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MMsINC code: MMs00079584

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc2c(cc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.018 kcal/mol

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

Topological Properties
Globularity: 0.110534	Sterimol/B1: 3.77126	Sterimol/B2: 4.10662	Sterimol/B3: 4.43849
Sterimol/B4: 6.17552	Sterimol/L: 14.3859

Surface and Volume Properties
Accessible surface: 514.556	Positive charged surface: 327.046	Negative charged surface: 179.792	Volume: 280
Hydrophobic surface: 405.145	Hydrophilic surface: 109.411

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.