MMsINC Database Search


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MMsINC code: MMs00012879

Type: Ionized
Formula: C₁₂H₁₂NO₃S-

SMILES:

S(=O)(=O)([O-])c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/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)=71.6118 kcal/mol

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

Topological Properties
Globularity: 0.108458	Sterimol/B1: 2.17476	Sterimol/B2: 4.66353	Sterimol/B3: 4.71198
Sterimol/B4: 5.47567	Sterimol/L: 12.2854

Surface and Volume Properties
Accessible surface: 430.19	Positive charged surface: 233.219	Negative charged surface: 188.269	Volume: 225
Hydrophobic surface: 323.085	Hydrophilic surface: 107.105

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:

MMs00012878
ACROSORGANICS-ZINC02140948