MMsINC Database Search


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MMsINC code: MMs01367516

Type: Ionized
Formula: C₁₄H₁₂NO₅S-

SMILES:

s1cccc1C(=O)Nc1cc(cc(OC)c1OC)C(=O)[O-]

InChI:

InChI=1/C14H13NO5S/c1-19-10-7-8(14(17)18)6-9(12(10)20-2)15-13(16)11-4-3-5-21-11/h3-7H,1-2H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2652 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.49215	SlogP: 1.3811	Reactive groups: 0

Topological Properties
Globularity: 0.0182075	Sterimol/B1: 2.33468	Sterimol/B2: 3.56846	Sterimol/B3: 3.63869
Sterimol/B4: 7.46234	Sterimol/L: 15.0665

Surface and Volume Properties
Accessible surface: 512.26	Positive charged surface: 284.007	Negative charged surface: 228.253	Volume: 266.125
Hydrophobic surface: 377.376	Hydrophilic surface: 134.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01367515
ENAMINE-ZINC03316894