MMsINC Database Search


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MMsINC code: MMs01237134

Type: Ionized
Formula: C₁₅H₁₄NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C15H15NO4S/c1-10-4-3-5-13(8-10)16-21(19,20)14-9-12(15(17)18)7-6-11(14)2/h3-9,16H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0472 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.91096	SlogP: 1.46774	Reactive groups: 0

Topological Properties
Globularity: 0.482776	Sterimol/B1: 2.14342	Sterimol/B2: 4.06734	Sterimol/B3: 6.3875
Sterimol/B4: 7.24453	Sterimol/L: 10.3387

Surface and Volume Properties
Accessible surface: 485.729	Positive charged surface: 237.33	Negative charged surface: 248.399	Volume: 274
Hydrophobic surface: 325.835	Hydrophilic surface: 159.894

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

MMs01237133
ENAMINE-ZINC00990997