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MMsINC code: MMs01026321

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

s1c(ccc1C(O)=O)CNc1cc(ccc1)CC

InChI:

InChI=1/C14H15NO2S/c1-2-10-4-3-5-11(8-10)15-9-12-6-7-13(18-12)14(16)17/h3-8,15H,2,9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2809 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.86737	SlogP: 3.88717	Reactive groups: 0

Topological Properties
Globularity: 0.0602053	Sterimol/B1: 2.26878	Sterimol/B2: 3.11346	Sterimol/B3: 4.28706
Sterimol/B4: 6.39811	Sterimol/L: 15.8632

Surface and Volume Properties
Accessible surface: 509.117	Positive charged surface: 283.327	Negative charged surface: 225.79	Volume: 252
Hydrophobic surface: 365.187	Hydrophilic surface: 143.93

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01026322
CHEMDIV-ZINC06797829