MMsINC Database Search


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MMsINC code: MMs01331587

Type: Tautomer
Formula: C₁₆H₁₄N₂O₃S

SMILES:

s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C16H14N2O3S/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9962 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -3.45279	SlogP: 2.65507	Reactive groups: 0

Topological Properties
Globularity: 0.1535	Sterimol/B1: 2.57417	Sterimol/B2: 4.5232	Sterimol/B3: 5.36303
Sterimol/B4: 6.74867	Sterimol/L: 14.0592

Surface and Volume Properties
Accessible surface: 534.387	Positive charged surface: 263.999	Negative charged surface: 266.495	Volume: 285.25
Hydrophobic surface: 377.284	Hydrophilic surface: 157.103

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01331586
ENAMINE-ZINC03252608