MMsINC Database Search


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MMsINC code: MMs01300499

Type: Neutral
Formula: C₁₃H₁₂N₂O₃S₂

SMILES:

s1cccc1\C=C\C(=O)Nc1ccc(S(=O)(=O)N)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,(H,15,16)(H2,14,17,18)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7382 kcal/mol

Physical Properties
Molecular Weight: 308.382 g/mol	logS: -3.89397	SlogP: 2.0474	Reactive groups: 0

Topological Properties
Globularity: 0.019303	Sterimol/B1: 2.94217	Sterimol/B2: 3.20606	Sterimol/B3: 3.32351
Sterimol/B4: 4.48443	Sterimol/L: 17.8276

Surface and Volume Properties
Accessible surface: 530.039	Positive charged surface: 239.007	Negative charged surface: 291.031	Volume: 258.5
Hydrophobic surface: 351.07	Hydrophilic surface: 178.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01300500
ENAMINE-ZINC03189134