MMsINC Database Search


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MMsINC code: MMs02141047

Type: Neutral
Formula: C₁₃H₁₅NO₂S₂

SMILES:

s1ccc(C)c1CNS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C13H15NO2S2/c1-10-3-5-12(6-4-10)18(15,16)14-9-13-11(2)7-8-17-13/h3-8,14H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7303 kcal/mol

Physical Properties
Molecular Weight: 281.4 g/mol	logS: -3.43182	SlogP: 3.10984	Reactive groups: 0

Topological Properties
Globularity: 0.106938	Sterimol/B1: 2.6591	Sterimol/B2: 3.30065	Sterimol/B3: 4.28252
Sterimol/B4: 6.40458	Sterimol/L: 15.3316

Surface and Volume Properties
Accessible surface: 498.7	Positive charged surface: 240.747	Negative charged surface: 257.953	Volume: 254.125
Hydrophobic surface: 414.932	Hydrophilic surface: 83.768

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.