MMsINC Database Search


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MMsINC code: MMs02636320

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S(=O)(=O)(NC)c1c2c(ccc1)c(N)ccc2

InChI:

InChI=1/C11H12N2O2S/c1-13-16(14,15)11-7-3-4-8-9(11)5-2-6-10(8)12/h2-7,13H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.888 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.82162	SlogP: 1.3301	Reactive groups: 0

Topological Properties
Globularity: 0.13038	Sterimol/B1: 2.16522	Sterimol/B2: 4.56877	Sterimol/B3: 5.44022
Sterimol/B4: 5.47584	Sterimol/L: 11.3721

Surface and Volume Properties
Accessible surface: 408.095	Positive charged surface: 242.54	Negative charged surface: 157.875	Volume: 208.25
Hydrophobic surface: 275.395	Hydrophilic surface: 132.7

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.