MMsINC Database Search


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MMsINC code: MMs03380592

Type: Ionized
Formula: C₁₆H₁₂NO₂S-

SMILES:

S=C=Nc1ccccc1-c1cc(ccc1)CCC(=O)[O-]

InChI:

InChI=1/C16H13NO2S/c18-16(19)9-8-12-4-3-5-13(10-12)14-6-1-2-7-15(14)17-11-20/h1-7,10H,8-9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5009 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -5.16809	SlogP: 2.77037	Reactive groups: 1

Topological Properties
Globularity: 0.162359	Sterimol/B1: 2.38651	Sterimol/B2: 2.73496	Sterimol/B3: 6.462
Sterimol/B4: 6.60788	Sterimol/L: 14.3251

Surface and Volume Properties
Accessible surface: 509.413	Positive charged surface: 242.076	Negative charged surface: 265.127	Volume: 270.75
Hydrophobic surface: 316.372	Hydrophilic surface: 193.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03380591
PUBCHEM-ZINC05768063