MMsINC Database Search


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MMsINC code: MMs02305803

Type: Ionized
Formula: C₁₂H₁₀NO₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(cc1)-c1ccc(N)cc1

InChI:

InChI=1/C12H11NO3S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H,13H2,(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4195 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -3.65373	SlogP: 1.8399	Reactive groups: 0

Topological Properties
Globularity: 0.0395938	Sterimol/B1: 2.34461	Sterimol/B2: 2.50654	Sterimol/B3: 3.58224
Sterimol/B4: 4.52099	Sterimol/L: 14.3916

Surface and Volume Properties
Accessible surface: 440.64	Positive charged surface: 195.94	Negative charged surface: 240.087	Volume: 218.125
Hydrophobic surface: 264.754	Hydrophilic surface: 175.886

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:

MMs02305802
NCID-ZINC01669748