MMsINC Database Search


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MMsINC code: MMs00110834

Type: Neutral
Formula: C₁₂H₁₃NO₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)C

InChI:

InChI=1/C12H13NO2S2/c1-3-15-9-4-5-10-11(6-9)17-12(13-10)16-7-8(2)14/h4-6H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2123 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -4.40943	SlogP: 3.3761	Reactive groups: 1

Topological Properties
Globularity: 0.0103542	Sterimol/B1: 2.37546	Sterimol/B2: 2.37725	Sterimol/B3: 2.99699
Sterimol/B4: 5.30157	Sterimol/L: 17.5101

Surface and Volume Properties
Accessible surface: 499.786	Positive charged surface: 283.751	Negative charged surface: 216.036	Volume: 241.75
Hydrophobic surface: 371.746	Hydrophilic surface: 128.04

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.