MMsINC Database Search


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MMsINC code: MMs02689365

Type: Neutral
Formula: C₁₂H₁₃NO₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(OC)=O

InChI:

InChI=1/C12H13NO3S2/c1-3-16-8-4-5-9-10(6-8)18-12(13-9)17-7-11(14)15-2/h4-6H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8851 kcal/mol

Physical Properties
Molecular Weight: 283.372 g/mol	logS: -4.47889	SlogP: 2.9601	Reactive groups: 1

Topological Properties
Globularity: 0.00860392	Sterimol/B1: 2.37588	Sterimol/B2: 2.37628	Sterimol/B3: 3.01056
Sterimol/B4: 5.28882	Sterimol/L: 18.2894

Surface and Volume Properties
Accessible surface: 524.538	Positive charged surface: 324.374	Negative charged surface: 200.164	Volume: 250
Hydrophobic surface: 386.539	Hydrophilic surface: 137.999

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.