MMsINC Database Search


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MMsINC code: MMs03248943

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1ccccc1)C

InChI:

InChI=1/C12H17NO2S/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.103 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -1.73089	SlogP: 1.8256	Reactive groups: 0

Topological Properties
Globularity: 0.109159	Sterimol/B1: 3.56137	Sterimol/B2: 3.62457	Sterimol/B3: 3.62461
Sterimol/B4: 4.1307	Sterimol/L: 14.6127

Surface and Volume Properties
Accessible surface: 446.775	Positive charged surface: 275.929	Negative charged surface: 170.845	Volume: 227.625
Hydrophobic surface: 384.812	Hydrophilic surface: 61.963

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.