MMsINC Database Search


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MMsINC code: MMs00709729

Type: Tautomer
Formula: C₁₄H₁₃NO₃S

SMILES:

s1c(ccc1/C(=N/O)/C(O)=O)CCc1ccccc1

InChI:

InChI=1/C14H13NO3S/c16-14(17)13(15-18)12-9-8-11(19-12)7-6-10-4-2-1-3-5-10/h1-5,8-9,18H,6-7H2,(H,16,17)/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.016 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.32484	SlogP: 2.79614	Reactive groups: 0

Topological Properties
Globularity: 0.0190993	Sterimol/B1: 2.80215	Sterimol/B2: 2.95254	Sterimol/B3: 4.0437
Sterimol/B4: 4.68442	Sterimol/L: 17.2199

Surface and Volume Properties
Accessible surface: 508.338	Positive charged surface: 273.368	Negative charged surface: 234.97	Volume: 252
Hydrophobic surface: 339.284	Hydrophilic surface: 169.054

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

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Parent related molecule:

MMs00709728
CHEMBRIDGE-ZINC02468901