MMsINC Database Search


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MMsINC code: MMs00268858

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S1C(Nc2cc(ccc2)C)C(=O)N(CCC(O)=O)C1=O

InChI:

InChI=1/C13H14N2O4S/c1-8-3-2-4-9(7-8)14-11-12(18)15(13(19)20-11)6-5-10(16)17/h2-4,7,11,14H,5-6H2,1H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8098 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -3.06432	SlogP: 1.90312	Reactive groups: 0

Topological Properties
Globularity: 0.0503455	Sterimol/B1: 2.04078	Sterimol/B2: 3.32815	Sterimol/B3: 4.01634
Sterimol/B4: 6.34875	Sterimol/L: 16.3488

Surface and Volume Properties
Accessible surface: 508.136	Positive charged surface: 283.739	Negative charged surface: 224.397	Volume: 255.875
Hydrophobic surface: 286.716	Hydrophilic surface: 221.42

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00268859
ASINEX-ZINC02318583