MMsINC Database Search


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MMsINC code: MMs00497820

Type: Neutral
Formula: C₁₃H₁₅NO₂S₂

SMILES:

s1cccc1CCNS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C13H15NO2S2/c1-11-4-6-13(7-5-11)18(15,16)14-9-8-12-3-2-10-17-12/h2-7,10,14H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9169 kcal/mol

Physical Properties
Molecular Weight: 281.4 g/mol	logS: -3.33282	SlogP: 2.57749	Reactive groups: 0

Topological Properties
Globularity: 0.0844944	Sterimol/B1: 2.768	Sterimol/B2: 3.53545	Sterimol/B3: 4.13006
Sterimol/B4: 7.43845	Sterimol/L: 14.4188

Surface and Volume Properties
Accessible surface: 509.132	Positive charged surface: 258.609	Negative charged surface: 250.523	Volume: 254.625
Hydrophobic surface: 426.937	Hydrophilic surface: 82.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.