MMsINC Database Search


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MMsINC code: MMs00264235

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S(CC(=O)Nc1cc(C)c(cc1)C)CCO

InChI:

InChI=1/C12H17NO2S/c1-9-3-4-11(7-10(9)2)13-12(15)8-16-6-5-14/h3-4,7,14H,5-6,8H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4722 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -3.32415	SlogP: 1.96744	Reactive groups: 0

Topological Properties
Globularity: 0.0191046	Sterimol/B1: 2.80498	Sterimol/B2: 2.85176	Sterimol/B3: 3.01857
Sterimol/B4: 5.19884	Sterimol/L: 17.0157

Surface and Volume Properties
Accessible surface: 497.403	Positive charged surface: 332.044	Negative charged surface: 165.359	Volume: 236.5
Hydrophobic surface: 367.594	Hydrophilic surface: 129.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.