MMsINC Database Search


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MMsINC code: MMs03509160

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCCCCC)c1c2ncccc2ccc1

InChI:

InChI=1/C14H18N2O2S/c1-2-3-4-11-16-19(17,18)13-9-5-7-12-8-6-10-15-14(12)13/h5-10,16H,2-4,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5224 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.37082	SlogP: 2.7033	Reactive groups: 0

Topological Properties
Globularity: 0.0753504	Sterimol/B1: 2.65051	Sterimol/B2: 4.4243	Sterimol/B3: 4.59216
Sterimol/B4: 6.43762	Sterimol/L: 14.669

Surface and Volume Properties
Accessible surface: 500.453	Positive charged surface: 307.644	Negative charged surface: 187.962	Volume: 266
Hydrophobic surface: 387.884	Hydrophilic surface: 112.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.