MMsINC Database Search


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MMsINC code: MMs01383429

Type: Neutral
Formula: C₁₃H₁₃NO₃S₂

SMILES:

s1cccc1CNC(=O)c1ccc(S(=O)(=O)C)cc1

InChI:

InChI=1/C13H13NO3S2/c1-19(16,17)12-6-4-10(5-7-12)13(15)14-9-11-3-2-8-18-11/h2-8H,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9126 kcal/mol

Physical Properties
Molecular Weight: 295.383 g/mol	logS: -3.24627	SlogP: 2.348	Reactive groups: 0

Topological Properties
Globularity: 0.0494267	Sterimol/B1: 2.44359	Sterimol/B2: 2.44828	Sterimol/B3: 4.7495
Sterimol/B4: 5.76317	Sterimol/L: 15.8343

Surface and Volume Properties
Accessible surface: 512.958	Positive charged surface: 238.053	Negative charged surface: 274.905	Volume: 257.5
Hydrophobic surface: 396.834	Hydrophilic surface: 116.124

Pharmacophoric Properties
Hydrogen bond donors: 1	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.