MMsINC Database Search


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MMsINC code: MMs00157738

Type: Neutral
Formula: C₁₂H₁₃NO₃S

SMILES:

s1c2cc(OCC(OCC)=O)ccc2nc1C

InChI:

InChI=1/C12H13NO3S/c1-3-15-12(14)7-16-9-4-5-10-11(6-9)17-8(2)13-10/h4-6H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0083 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -2.84804	SlogP: 2.54662	Reactive groups: 1

Topological Properties
Globularity: 0.0100422	Sterimol/B1: 2.37641	Sterimol/B2: 2.51322	Sterimol/B3: 3.50231
Sterimol/B4: 4.36657	Sterimol/L: 17.8745

Surface and Volume Properties
Accessible surface: 498.735	Positive charged surface: 304.066	Negative charged surface: 194.668	Volume: 230.75
Hydrophobic surface: 401.466	Hydrophilic surface: 97.269

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.