MMsINC Database Search


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MMsINC code: MMs00736450

Type: Neutral
Formula: C₁₄H₁₅NO₄S

SMILES:

S(C1CC(=O)N(CCC)C1=O)c1ccccc1C(O)=O

InChI:

InChI=1/C14H15NO4S/c1-2-7-15-12(16)8-11(13(15)17)20-10-6-4-3-5-9(10)14(18)19/h3-6,11H,2,7-8H2,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5718 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -3.38931	SlogP: 2.0144	Reactive groups: 0

Topological Properties
Globularity: 0.0896243	Sterimol/B1: 2.532	Sterimol/B2: 3.27331	Sterimol/B3: 4.4324
Sterimol/B4: 6.20602	Sterimol/L: 14.4779

Surface and Volume Properties
Accessible surface: 497.901	Positive charged surface: 303.262	Negative charged surface: 194.638	Volume: 261
Hydrophobic surface: 308.789	Hydrophilic surface: 189.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs00736451
CHEMBRIDGE-ZINC02890048