MMsINC Database Search


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MMsINC code: MMs02683883

Type: Neutral
Formula: C₁₄H₁₇NO₂S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H17NO2S/c1-14(2,3)15-18(16,17)13-9-8-11-6-4-5-7-12(11)10-13/h4-10,15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6737 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -4.08237	SlogP: 2.9166	Reactive groups: 0

Topological Properties
Globularity: 0.142281	Sterimol/B1: 2.8878	Sterimol/B2: 3.55124	Sterimol/B3: 4.76712
Sterimol/B4: 5.33281	Sterimol/L: 13.246

Surface and Volume Properties
Accessible surface: 462.99	Positive charged surface: 251.496	Negative charged surface: 202.654	Volume: 247.75
Hydrophobic surface: 345.47	Hydrophilic surface: 117.52

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.