MMsINC Database Search


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MMsINC code: MMs00441554

Type: Ionized
Formula: C₁₀H₁₆NO₂S-

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)/p-1/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1732 kcal/mol

Physical Properties
Molecular Weight: 214.309 g/mol	logS: -2.80959	SlogP: 0.3477	Reactive groups: 0

Topological Properties
Globularity: 0.0902509	Sterimol/B1: 3.05814	Sterimol/B2: 3.17037	Sterimol/B3: 3.5588
Sterimol/B4: 4.41226	Sterimol/L: 13.0289

Surface and Volume Properties
Accessible surface: 409.386	Positive charged surface: 270.599	Negative charged surface: 138.787	Volume: 203.125
Hydrophobic surface: 279.237	Hydrophilic surface: 130.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00441553
ASINEX-ZINC06021904