MMsINC Database Search


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MMsINC code: MMs00059790

Type: Neutral
Formula: C₁₃H₂₁NO₂S

SMILES:

S(=O)(=O)(NCC(C)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C13H21NO2S/c1-9(2)8-14-17(15,16)13-11(4)6-10(3)7-12(13)5/h6-7,9,14H,8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9831 kcal/mol

Physical Properties
Molecular Weight: 255.382 g/mol	logS: -2.74847	SlogP: 2.54616	Reactive groups: 0

Topological Properties
Globularity: 0.156902	Sterimol/B1: 2.55377	Sterimol/B2: 3.00961	Sterimol/B3: 5.32001
Sterimol/B4: 6.01907	Sterimol/L: 13.738

Surface and Volume Properties
Accessible surface: 482.531	Positive charged surface: 299.023	Negative charged surface: 183.508	Volume: 255.5
Hydrophobic surface: 382.613	Hydrophilic surface: 99.918

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.