MMsINC Database Search


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MMsINC code: MMs01307841

Type: Neutral
Formula: C₁₃H₁₅NO₂S₂

SMILES:

s1cccc1CC(NS(=O)(=O)c1ccccc1)C

InChI:

InChI=1/C13H15NO2S2/c1-11(10-12-6-5-9-17-12)14-18(15,16)13-7-3-2-4-8-13/h2-9,11,14H,10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1336 kcal/mol

Physical Properties
Molecular Weight: 281.4 g/mol	logS: -3.18611	SlogP: 2.65757	Reactive groups: 0

Topological Properties
Globularity: 0.298641	Sterimol/B1: 3.54491	Sterimol/B2: 4.21574	Sterimol/B3: 4.85799
Sterimol/B4: 5.34671	Sterimol/L: 11.3389

Surface and Volume Properties
Accessible surface: 445.201	Positive charged surface: 245.988	Negative charged surface: 199.213	Volume: 255.625
Hydrophobic surface: 353.795	Hydrophilic surface: 91.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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.