MMsINC Database Search


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MMsINC code: MMs03264994

Type: Neutral
Formula: C₁₂H₁₃NO₂S₂

SMILES:

S(=S)(O)(=O)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C12H13NO2S2/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.978 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -4.49352	SlogP: 1.9183	Reactive groups: 0

Topological Properties
Globularity: 0.0890641	Sterimol/B1: 2.38736	Sterimol/B2: 4.76207	Sterimol/B3: 4.95
Sterimol/B4: 5.04044	Sterimol/L: 13.2998

Surface and Volume Properties
Accessible surface: 451.949	Positive charged surface: 247.159	Negative charged surface: 195.848	Volume: 235.25
Hydrophobic surface: 318.697	Hydrophilic surface: 133.252

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.