MMsINC Database Search


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MMsINC code: MMs00257590

Type: Neutral
Formula: C₁₁H₁₂N₂O₃S

SMILES:

S(Oc1c2ncccc2ccc1)(=O)(=O)N(C)C

InChI:

InChI=1/C11H12N2O3S/c1-13(2)17(14,15)16-10-7-3-5-9-6-4-8-12-11(9)10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9253 kcal/mol

Physical Properties
Molecular Weight: 252.294 g/mol	logS: -2.01976	SlogP: 1.42	Reactive groups: 0

Topological Properties
Globularity: 0.143817	Sterimol/B1: 2.74614	Sterimol/B2: 4.18595	Sterimol/B3: 4.62256
Sterimol/B4: 5.36092	Sterimol/L: 11.2002

Surface and Volume Properties
Accessible surface: 409.03	Positive charged surface: 258.791	Negative charged surface: 147.35	Volume: 218.75
Hydrophobic surface: 333.76	Hydrophilic surface: 75.27

Pharmacophoric Properties
Hydrogen bond donors: 0	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.