MMsINC Database Search


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MMsINC code: MMs01033836

Type: Neutral
Formula: C₁₄H₂₁NO₂S

SMILES:

s1c(CNC2CCCCC2C)c(cc1C(O)=O)C

InChI:

InChI=1/C14H21NO2S/c1-9-5-3-4-6-11(9)15-8-13-10(2)7-12(18-13)14(16)17/h7,9,11,15H,3-6,8H2,1-2H3,(H,16,17)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6837 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -2.88775	SlogP: 3.68942	Reactive groups: 0

Topological Properties
Globularity: 0.0843234	Sterimol/B1: 2.2738	Sterimol/B2: 3.05707	Sterimol/B3: 4.1103
Sterimol/B4: 6.32384	Sterimol/L: 15.3646

Surface and Volume Properties
Accessible surface: 505.054	Positive charged surface: 317.46	Negative charged surface: 187.593	Volume: 264.125
Hydrophobic surface: 377.121	Hydrophilic surface: 127.933

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.