MMsINC Database Search


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MMsINC code: MMs02568499

Type: Tautomer
Formula: C₁₄H₁₄N₂O₃S

SMILES:

s1c(cc(C(=O)NC(C(O)=O)C)c1N)-c1ccccc1

InChI:

InChI=1/C14H14N2O3S/c1-8(14(18)19)16-13(17)10-7-11(20-12(10)15)9-5-3-2-4-6-9/h2-8H,15H2,1H3,(H,16,17)(H,18,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9115 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -3.93513	SlogP: 2.2002	Reactive groups: 0

Topological Properties
Globularity: 0.031967	Sterimol/B1: 2.1245	Sterimol/B2: 4.03484	Sterimol/B3: 4.39556
Sterimol/B4: 6.32062	Sterimol/L: 14.8856

Surface and Volume Properties
Accessible surface: 510.856	Positive charged surface: 272.351	Negative charged surface: 238.504	Volume: 260.25
Hydrophobic surface: 317.373	Hydrophilic surface: 193.483

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:

MMs02568497
OTAVA-ZINC01930630