MMsINC Database Search


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MMsINC code: MMs02252414

Type: Neutral
Formula: C₁₃H₁₅NO₂S

SMILES:

S(=O)(=O)(NCCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H15NO2S/c1-2-9-14-17(15,16)13-8-7-11-5-3-4-6-12(11)10-13/h3-8,10,14H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8966 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -3.62972	SlogP: 2.5281	Reactive groups: 0

Topological Properties
Globularity: 0.105807	Sterimol/B1: 2.38681	Sterimol/B2: 2.50221	Sterimol/B3: 5.00866
Sterimol/B4: 6.98161	Sterimol/L: 13.5954

Surface and Volume Properties
Accessible surface: 468.957	Positive charged surface: 258.345	Negative charged surface: 199.496	Volume: 233.875
Hydrophobic surface: 362.599	Hydrophilic surface: 106.358

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.