MMsINC Database Search


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MMsINC code: MMs00003208

Type: Ionized
Formula: C₁₂H₁₃N₂O₂S-

SMILES:

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

InChI:

InChI=1/C12H13N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H-,13,15,16)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1103 kcal/mol

Physical Properties
Molecular Weight: 249.314 g/mol	logS: -3.44117	SlogP: 1.8774	Reactive groups: 0

Topological Properties
Globularity: 0.111122	Sterimol/B1: 2.18242	Sterimol/B2: 4.70293	Sterimol/B3: 4.80834
Sterimol/B4: 5.3607	Sterimol/L: 12.2869

Surface and Volume Properties
Accessible surface: 436.636	Positive charged surface: 244.617	Negative charged surface: 182.79	Volume: 228.375
Hydrophobic surface: 334.861	Hydrophilic surface: 101.775

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:

MMs00003207
ACROSORGANICS-ZINC00056543