MMsINC Database Search


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MMsINC code: MMs02336895

Type: Neutral
Formula: C₁₃H₂₁NO₂S

SMILES:

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

InChI:

InChI=1/C13H21NO2S/c1-3-4-5-6-11-14-17(15,16)13-9-7-12(2)8-10-13/h7-10,14H,3-6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.28235 kcal/mol

Physical Properties
Molecular Weight: 255.382 g/mol	logS: -3.77142	SlogP: 2.85362	Reactive groups: 0

Topological Properties
Globularity: 0.0591656	Sterimol/B1: 3.02447	Sterimol/B2: 3.52337	Sterimol/B3: 4.12811
Sterimol/B4: 6.43414	Sterimol/L: 16.4183

Surface and Volume Properties
Accessible surface: 525.487	Positive charged surface: 338.665	Negative charged surface: 186.822	Volume: 257.125
Hydrophobic surface: 419.108	Hydrophilic surface: 106.379

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.