MMsINC Database Search


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MMsINC code: MMs02234373

Type: Ionized
Formula: C₈H₁₀NO₃S-

SMILES:

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

InChI:

InChI=1/C8H11NO3S/c1-6-3-4-7(13(10,11)12)5-8(6)9-2/h3-5,9H,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)=36.9849 kcal/mol

Physical Properties
Molecular Weight: 200.238 g/mol	logS: -1.4634	SlogP: 0.94082	Reactive groups: 0

Topological Properties
Globularity: 0.0544201	Sterimol/B1: 2.62105	Sterimol/B2: 2.67358	Sterimol/B3: 3.23021
Sterimol/B4: 6.30541	Sterimol/L: 10.3572

Surface and Volume Properties
Accessible surface: 378.153	Positive charged surface: 199.756	Negative charged surface: 178.397	Volume: 173.5
Hydrophobic surface: 250.834	Hydrophilic surface: 127.319

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:

MMs02234372
NCID-ZINC01575599