MMsINC Database Search


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MMsINC code: MMs01652701

Type: Neutral
Formula: C₁₃H₂₁NO₂S

SMILES:

S(=O)(=O)(NCCC)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C13H21NO2S/c1-6-7-14-17(15,16)13-11(4)9(2)8-10(3)12(13)5/h8,14H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2425 kcal/mol

Physical Properties
Molecular Weight: 255.382 g/mol	logS: -3.02062	SlogP: 2.60858	Reactive groups: 0

Topological Properties
Globularity: 0.155527	Sterimol/B1: 2.39424	Sterimol/B2: 4.75537	Sterimol/B3: 4.9285
Sterimol/B4: 5.58799	Sterimol/L: 13.3425

Surface and Volume Properties
Accessible surface: 473.319	Positive charged surface: 289.621	Negative charged surface: 183.697	Volume: 251.875
Hydrophobic surface: 382.305	Hydrophilic surface: 91.014

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.