MMsINC Database Search


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MMsINC code: MMs00270136

Type: Neutral
Formula: C₁₂H₁₃NO₂S

SMILES:

s1c2c(nc1CCCCC(O)=O)cccc2

InChI:

InChI=1/C12H13NO2S/c14-12(15)8-4-3-7-11-13-9-5-1-2-6-10(9)16-11/h1-2,5-6H,3-4,7-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2325 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -2.21814	SlogP: 3.09367	Reactive groups: 0

Topological Properties
Globularity: 0.0489139	Sterimol/B1: 2.69836	Sterimol/B2: 2.897	Sterimol/B3: 3.71264
Sterimol/B4: 5.02436	Sterimol/L: 16.3509

Surface and Volume Properties
Accessible surface: 469	Positive charged surface: 279.898	Negative charged surface: 189.103	Volume: 220.5
Hydrophobic surface: 349.426	Hydrophilic surface: 119.574

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00270137
ASINEX-ZINC02359281