MMsINC Database Search


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MMsINC code: MMs00077526

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C15H18N2O2S2/c18-21(19,15-5-4-12-20-15)16-13-6-8-14(9-7-13)17-10-2-1-3-11-17/h4-9,12,16H,1-3,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7891 kcal/mol

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

Topological Properties
Globularity: 0.1066	Sterimol/B1: 2.46563	Sterimol/B2: 2.68695	Sterimol/B3: 4.63795
Sterimol/B4: 6.51114	Sterimol/L: 15.2876

Surface and Volume Properties
Accessible surface: 531.422	Positive charged surface: 312.67	Negative charged surface: 218.752	Volume: 289.625
Hydrophobic surface: 433.41	Hydrophilic surface: 98.012

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.