MMsINC Database Search


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MMsINC code: MMs02349470

Type: Neutral
Formula: C₁₂H₁₉NO₂S

SMILES:

S(=O)(=O)(N)CCCCc1cc(ccc1C)C

InChI:

InChI=1/C12H19NO2S/c1-10-6-7-11(2)12(9-10)5-3-4-8-16(13,14)15/h6-7,9H,3-5,8H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8939 kcal/mol

Physical Properties
Molecular Weight: 241.355 g/mol	logS: -3.28183	SlogP: 1.91461	Reactive groups: 0

Topological Properties
Globularity: 0.0664337	Sterimol/B1: 2.35559	Sterimol/B2: 3.01182	Sterimol/B3: 3.50536
Sterimol/B4: 7.14769	Sterimol/L: 14.806

Surface and Volume Properties
Accessible surface: 490.16	Positive charged surface: 290.618	Negative charged surface: 199.541	Volume: 238.125
Hydrophobic surface: 354.18	Hydrophilic surface: 135.98

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.