MMsINC Database Search


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MMsINC code: MMs02611235

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

S(=O)(=O)(C)c1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C12H17NO2S/c1-16(14,15)12-7-5-11(6-8-12)13-9-3-2-4-10-13/h5-8H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5338 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -2.20713	SlogP: 2.0804	Reactive groups: 0

Topological Properties
Globularity: 0.0590778	Sterimol/B1: 2.30496	Sterimol/B2: 3.36832	Sterimol/B3: 3.99511
Sterimol/B4: 4.34878	Sterimol/L: 14.4905

Surface and Volume Properties
Accessible surface: 441.632	Positive charged surface: 281.024	Negative charged surface: 160.608	Volume: 227.125
Hydrophobic surface: 362.326	Hydrophilic surface: 79.306

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.