MMsINC Database Search


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MMsINC code: MMs00317663

Type: Ionized
Formula: C₁₄H₁₄NO₂S-

SMILES:

s1c2c(nc1C1CCCCC1C(=O)[O-])cccc2

InChI:

InChI=1/C14H15NO2S/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h3-4,7-10H,1-2,5-6H2,(H,16,17)/p-1/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.583 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.40699	SlogP: 2.32	Reactive groups: 0

Topological Properties
Globularity: 0.0928026	Sterimol/B1: 2.9486	Sterimol/B2: 3.69052	Sterimol/B3: 3.91999
Sterimol/B4: 4.79931	Sterimol/L: 14.0959

Surface and Volume Properties
Accessible surface: 456.557	Positive charged surface: 262.736	Negative charged surface: 193.821	Volume: 242.125
Hydrophobic surface: 380.175	Hydrophilic surface: 76.382

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00317662
ASINEX-ZINC04205785