MMsINC Database Search


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MMsINC code: MMs03795660

Type: Ionized
Formula: C₁₅H₁₂NO₂S-

SMILES:

s1cc(cc1)C(CC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H13NO2S/c17-15(18)7-12(10-5-6-19-9-10)13-8-16-14-4-2-1-3-11(13)14/h1-6,8-9,12,16H,7H2,(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2146 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.14423	SlogP: 2.5013	Reactive groups: 0

Topological Properties
Globularity: 0.296421	Sterimol/B1: 3.37359	Sterimol/B2: 3.99691	Sterimol/B3: 5.30469
Sterimol/B4: 6.77505	Sterimol/L: 12.7178

Surface and Volume Properties
Accessible surface: 472.159	Positive charged surface: 212.015	Negative charged surface: 257.547	Volume: 250.375
Hydrophobic surface: 348.424	Hydrophilic surface: 123.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03795659
PUBCHEM-ZINC06557798