MMsINC Database Search


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MMsINC code: MMs02406635

Type: Neutral
Formula: C₁₄H₁₇NO₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H17NO2S/c1-3-15(4-2)18(16,17)14-10-9-12-7-5-6-8-13(12)11-14/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3351 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -3.83074	SlogP: 2.8703	Reactive groups: 0

Topological Properties
Globularity: 0.0927561	Sterimol/B1: 2.41335	Sterimol/B2: 2.55616	Sterimol/B3: 5.3043
Sterimol/B4: 6.54565	Sterimol/L: 13.9429

Surface and Volume Properties
Accessible surface: 467.872	Positive charged surface: 261.522	Negative charged surface: 196.842	Volume: 255
Hydrophobic surface: 373.927	Hydrophilic surface: 93.945

Pharmacophoric Properties
Hydrogen bond donors: 0	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.