MMsINC Database Search


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MMsINC code: MMs02167577

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccccc1N1CCCCC1

InChI:

InChI=1/C15H18N2O2S2/c18-21(19,15-9-6-12-20-15)16-13-7-2-3-8-14(13)17-10-4-1-5-11-17/h2-3,6-9,12,16H,1,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0552 kcal/mol

Physical Properties
Molecular Weight: 322.453 g/mol	logS: -3.69329	SlogP: 3.5392	Reactive groups: 0

Topological Properties
Globularity: 0.242169	Sterimol/B1: 2.28861	Sterimol/B2: 3.5593	Sterimol/B3: 5.32138
Sterimol/B4: 8.24507	Sterimol/L: 12.3507

Surface and Volume Properties
Accessible surface: 512.446	Positive charged surface: 295.347	Negative charged surface: 217.099	Volume: 288.875
Hydrophobic surface: 428.363	Hydrophilic surface: 84.083

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.