MMsINC Database Search


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MMsINC code: MMs00062551

Type: Ionized
Formula: C₁₁H₁₂NO₃S-

SMILES:

S1CC(NC1c1cc(OC)ccc1)C(=O)[O-]

InChI:

InChI=1/C11H13NO3S/c1-15-8-4-2-3-7(5-8)10-12-9(6-16-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4443 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -2.4535	SlogP: 0.2442	Reactive groups: 0

Topological Properties
Globularity: 0.059188	Sterimol/B1: 2.88505	Sterimol/B2: 3.34932	Sterimol/B3: 3.80868
Sterimol/B4: 5.35161	Sterimol/L: 14.0062

Surface and Volume Properties
Accessible surface: 435.138	Positive charged surface: 262.884	Negative charged surface: 172.254	Volume: 215.25
Hydrophobic surface: 290.42	Hydrophilic surface: 144.718

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

MMs00062550
ASINEX-ZINC00040417