MMsINC Database Search


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MMsINC code: MMs00002742

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

S(=O)(=O)(c1ccc(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.491 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -2.79119	SlogP: 1.6838	Reactive groups: 0

Topological Properties
Globularity: 0.150926	Sterimol/B1: 2.42053	Sterimol/B2: 3.18477	Sterimol/B3: 4.76403
Sterimol/B4: 4.82727	Sterimol/L: 13.4321

Surface and Volume Properties
Accessible surface: 446.276	Positive charged surface: 243.14	Negative charged surface: 203.135	Volume: 220.5
Hydrophobic surface: 264.4	Hydrophilic surface: 181.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.