MMsINC Database Search


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MMsINC code: MMs00504059

Type: Ionized
Formula: C₁₇H₁₄NO₂S-

SMILES:

S(CC(=O)[O-])c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C17H15NO2S/c19-17(20)12-21-16-11-18(10-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-9,11H,10,12H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4092 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.61438	SlogP: 2.798	Reactive groups: 0

Topological Properties
Globularity: 0.0926513	Sterimol/B1: 2.65385	Sterimol/B2: 3.6982	Sterimol/B3: 4.83808
Sterimol/B4: 6.31267	Sterimol/L: 15.4489

Surface and Volume Properties
Accessible surface: 525.244	Positive charged surface: 253.809	Negative charged surface: 266.863	Volume: 283.375
Hydrophobic surface: 384.048	Hydrophilic surface: 141.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00504058
CHEMBLOCK-ZINC00303214