MMsINC Database Search


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

MMsINC code: MMs01435036

Type: Ionized
Formula: C₁₀H₁₂NO₄S-

SMILES:

S(=O)(=O)(NCC)c1cc(C(=O)[O-])c(cc1)C

InChI:

InChI=1/C10H13NO4S/c1-3-11-16(14,15)8-5-4-7(2)9(6-8)10(12)13/h4-6,11H,3H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.56475 kcal/mol

Physical Properties
Molecular Weight: 242.275 g/mol	logS: -2.25384	SlogP: -0.34328	Reactive groups: 0

Topological Properties
Globularity: 0.140626	Sterimol/B1: 2.34775	Sterimol/B2: 3.97407	Sterimol/B3: 5.37021
Sterimol/B4: 5.38676	Sterimol/L: 12.4244

Surface and Volume Properties
Accessible surface: 431.86	Positive charged surface: 218.536	Negative charged surface: 213.325	Volume: 210.375
Hydrophobic surface: 243.13	Hydrophilic surface: 188.73

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

MMs01435035
ENAMINE-ZINC03426791