MMsINC Database Search


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MMsINC code: MMs01086060

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S₂

SMILES:

s1c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2nc1C

InChI:

InChI=1/C15H14N2O3S2/c1-10-16-14-8-7-13(9-15(14)21-10)22(18,19)17-11-3-5-12(20-2)6-4-11/h3-9,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5851 kcal/mol

Physical Properties
Molecular Weight: 334.42 g/mol	logS: -3.7745	SlogP: 3.41412	Reactive groups: 0

Topological Properties
Globularity: 0.0858161	Sterimol/B1: 2.91735	Sterimol/B2: 3.31578	Sterimol/B3: 4.03019
Sterimol/B4: 7.65754	Sterimol/L: 15.9312

Surface and Volume Properties
Accessible surface: 543.745	Positive charged surface: 312.989	Negative charged surface: 230.756	Volume: 288.5
Hydrophobic surface: 427.761	Hydrophilic surface: 115.984

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.