MMsINC Database Search


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MMsINC code: MMs00441553

Type: Neutral
Formula: C₁₀H₁₇NO₂S

SMILES:

S1CC(NC1C1CCCCC1)C(O)=O

InChI:

InChI=1/C10H17NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h7-9,11H,1-6H2,(H,12,13)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5407 kcal/mol

Physical Properties
Molecular Weight: 215.317 g/mol	logS: -2.54914	SlogP: 1.6824	Reactive groups: 0

Topological Properties
Globularity: 0.0805844	Sterimol/B1: 3.04608	Sterimol/B2: 3.22889	Sterimol/B3: 3.51802
Sterimol/B4: 4.71693	Sterimol/L: 13.1302

Surface and Volume Properties
Accessible surface: 414.52	Positive charged surface: 290.091	Negative charged surface: 124.429	Volume: 204.5
Hydrophobic surface: 274.097	Hydrophilic surface: 140.423

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

MMs00441554
ASINEX-ZINC06021904