MMsINC Database Search


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

MMsINC code: MMs02317255

Type: Ionized
Formula: C₈H₁₀NO₃S-

SMILES:

S(=O)(=O)([O-])c1cc(N)c(cc1C)C

InChI:

InChI=1/C8H11NO3S/c1-5-3-6(2)8(4-7(5)9)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6481 kcal/mol

Physical Properties
Molecular Weight: 200.238 g/mol	logS: -1.54829	SlogP: 0.78974	Reactive groups: 0

Topological Properties
Globularity: 0.0498453	Sterimol/B1: 2.97186	Sterimol/B2: 3.11238	Sterimol/B3: 3.13311
Sterimol/B4: 5.74039	Sterimol/L: 10.0807

Surface and Volume Properties
Accessible surface: 363.598	Positive charged surface: 176.065	Negative charged surface: 187.533	Volume: 171.125
Hydrophobic surface: 206.866	Hydrophilic surface: 156.732

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02317254
NCID-ZINC01683629