MMsINC Database Search


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MMsINC code: MMs00599646

Type: Neutral
Formula: C₁₃H₁₅NO₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(OCC)=O

InChI:

InChI=1/C13H15NO3S2/c1-3-16-9-5-6-10-11(7-9)19-13(14-10)18-8-12(15)17-4-2/h5-7H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6937 kcal/mol

Physical Properties
Molecular Weight: 297.399 g/mol	logS: -4.8061	SlogP: 3.3502	Reactive groups: 1

Topological Properties
Globularity: 0.00850056	Sterimol/B1: 2.37532	Sterimol/B2: 2.37752	Sterimol/B3: 2.90663
Sterimol/B4: 5.78141	Sterimol/L: 19.5271

Surface and Volume Properties
Accessible surface: 554.527	Positive charged surface: 339.865	Negative charged surface: 214.662	Volume: 269.25
Hydrophobic surface: 402.309	Hydrophilic surface: 152.218

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.