MMsINC Database Search


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MMsINC code: MMs01425476

Type: Ionized
Formula: C₁₄H₁₂NO₅S-

SMILES:

S(=O)(=O)(NOCc1ccccc1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H13NO5S/c16-14(17)12-7-4-8-13(9-12)21(18,19)15-20-10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9568 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.75781	SlogP: 0.7266	Reactive groups: 0

Topological Properties
Globularity: 0.140464	Sterimol/B1: 2.88443	Sterimol/B2: 3.41553	Sterimol/B3: 4.63656
Sterimol/B4: 7.26085	Sterimol/L: 12.5026

Surface and Volume Properties
Accessible surface: 478.825	Positive charged surface: 234.647	Negative charged surface: 244.179	Volume: 262.75
Hydrophobic surface: 318.034	Hydrophilic surface: 160.791

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:

MMs01425475
ENAMINE-ZINC03410597