MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02136395

Type: Ionized
Formula: C₁₂H₁₁N₂O₃S₂-

SMILES:

s1c(ccc1S(=O)([O-])=[NH])CNC(=O)c1ccccc1

InChI:

InChI=1/C12H12N2O3S2/c13-19(16,17)11-7-6-10(18-11)8-14-12(15)9-4-2-1-3-5-9/h1-7H,8H2,(H3,13,14,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4508 kcal/mol

Physical Properties
Molecular Weight: 295.363 g/mol	logS: -3.66784	SlogP: 1.9161	Reactive groups: 0

Topological Properties
Globularity: 0.0748624	Sterimol/B1: 2.89643	Sterimol/B2: 3.47541	Sterimol/B3: 4.0942
Sterimol/B4: 5.77709	Sterimol/L: 15.8127

Surface and Volume Properties
Accessible surface: 505.147	Positive charged surface: 213.601	Negative charged surface: 291.546	Volume: 247.625
Hydrophobic surface: 345.52	Hydrophilic surface: 159.627

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:

MMs02136394
MAYBRIDGE-ZINC00126557