MMsINC Database Search


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MMsINC code: MMs02094855

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S(=O)(=O)(c1ncccc1N)c1ccc(cc1)C

InChI:

InChI=1/C12H12N2O2S/c1-9-4-6-10(7-5-9)17(15,16)12-11(13)3-2-8-14-12/h2-8H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3865 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -2.59735	SlogP: 1.80502	Reactive groups: 0

Topological Properties
Globularity: 0.14485	Sterimol/B1: 2.43776	Sterimol/B2: 4.13152	Sterimol/B3: 4.19553
Sterimol/B4: 5.46013	Sterimol/L: 13.0491

Surface and Volume Properties
Accessible surface: 440.581	Positive charged surface: 249.348	Negative charged surface: 191.232	Volume: 222.875
Hydrophobic surface: 335.563	Hydrophilic surface: 105.018

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.