MMsINC Database Search


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

MMsINC code: MMs03701334

Type: Ionized
Formula: C₁₂H₁₂NO₃S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(N(C)C)ccc2

InChI:

InChI=1/C12H13NO3S/c1-13(2)12-5-3-4-9-8-10(17(14,15)16)6-7-11(9)12/h3-8H,1-2H3,(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2547 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -3.31176	SlogP: 1.8099	Reactive groups: 0

Topological Properties
Globularity: 0.100538	Sterimol/B1: 2.30535	Sterimol/B2: 3.14272	Sterimol/B3: 4.60142
Sterimol/B4: 6.1799	Sterimol/L: 12.1174

Surface and Volume Properties
Accessible surface: 438.231	Positive charged surface: 235.719	Negative charged surface: 193.578	Volume: 223.25
Hydrophobic surface: 324.167	Hydrophilic surface: 114.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03701333
PUBCHEM-ZINC06388560