MMsINC Database Search


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MMsINC code: MMs01300500

Type: Ionized
Formula: C₁₃H₁₁N₂O₃S₂-

SMILES:

s1cccc1\C=C\C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C13H12N2O3S2/c14-20(17,18)12-6-3-10(4-7-12)15-13(16)8-5-11-2-1-9-19-11/h1-9H,(H3,14,15,16,17,18)/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9481 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -3.91836	SlogP: 2.3716	Reactive groups: 0

Topological Properties
Globularity: 0.0102018	Sterimol/B1: 2.84953	Sterimol/B2: 3.33262	Sterimol/B3: 3.33535
Sterimol/B4: 4.14702	Sterimol/L: 18.1616

Surface and Volume Properties
Accessible surface: 521.853	Positive charged surface: 200.297	Negative charged surface: 321.556	Volume: 262.125
Hydrophobic surface: 371.53	Hydrophilic surface: 150.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01300499
ENAMINE-ZINC03189134