MMsINC Database Search


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MMsINC code: MMs01358428

Type: Neutral
Formula: C₁₃H₂₁NO₂S

SMILES:

S(=O)(=O)(NCCC(C)C)c1cc(ccc1C)C

InChI:

InChI=1/C13H21NO2S/c1-10(2)7-8-14-17(15,16)13-9-11(3)5-6-12(13)4/h5-6,9-10,14H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3787 kcal/mol

Physical Properties
Molecular Weight: 255.382 g/mol	logS: -3.41667	SlogP: 2.62784	Reactive groups: 0

Topological Properties
Globularity: 0.131613	Sterimol/B1: 2.18928	Sterimol/B2: 3.31363	Sterimol/B3: 4.6785
Sterimol/B4: 7.44311	Sterimol/L: 13.4078

Surface and Volume Properties
Accessible surface: 496.204	Positive charged surface: 302.9	Negative charged surface: 193.304	Volume: 255.25
Hydrophobic surface: 382.722	Hydrophilic surface: 113.482

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.