MMsINC Database Search


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MMsINC code: MMs00915211

Type: Neutral
Formula: C₁₁H₁₂N₂O₃S

SMILES:

S(=O)(=O)(NCCO)c1c2ncccc2ccc1

InChI:

InChI=1/C11H12N2O3S/c14-8-7-13-17(15,16)10-5-1-3-9-4-2-6-12-11(9)10/h1-6,13-14H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9148 kcal/mol

Physical Properties
Molecular Weight: 252.294 g/mol	logS: -1.60886	SlogP: 0.5054	Reactive groups: 0

Topological Properties
Globularity: 0.140277	Sterimol/B1: 2.98344	Sterimol/B2: 3.10581	Sterimol/B3: 4.86782
Sterimol/B4: 7.1279	Sterimol/L: 11.4058

Surface and Volume Properties
Accessible surface: 432.762	Positive charged surface: 256.789	Negative charged surface: 170.437	Volume: 217.375
Hydrophobic surface: 296.481	Hydrophilic surface: 136.281

Pharmacophoric Properties
Hydrogen bond donors: 2	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.