MMsINC Database Search


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MMsINC code: MMs02195241

Type: Neutral
Formula: C₁₁H₁₅NO₂S

SMILES:

S(=O)(=O)(NCC(C)=C)c1ccc(cc1)C

InChI:

InChI=1/C11H15NO2S/c1-9(2)8-12-15(13,14)11-6-4-10(3)5-7-11/h4-7,12H,1,8H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.95082 kcal/mol

Physical Properties
Molecular Weight: 225.312 g/mol	logS: -2.20996	SlogP: 1.84942	Reactive groups: 0

Topological Properties
Globularity: 0.116427	Sterimol/B1: 2.70491	Sterimol/B2: 3.41317	Sterimol/B3: 3.59744
Sterimol/B4: 5.93658	Sterimol/L: 13.7028

Surface and Volume Properties
Accessible surface: 452.892	Positive charged surface: 249.827	Negative charged surface: 203.066	Volume: 217.5
Hydrophobic surface: 334.501	Hydrophilic surface: 118.391

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.