MMsINC Database Search


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MMsINC code: MMs00271785

Type: Neutral
Formula: C₁₁H₁₀N₂O₄S

SMILES:

S1C(Nc2ccccc2)C(=O)N(CC(O)=O)C1=O

InChI:

InChI=1/C11H10N2O4S/c14-8(15)6-13-10(16)9(18-11(13)17)12-7-4-2-1-3-5-7/h1-5,9,12H,6H2,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2684 kcal/mol

Physical Properties
Molecular Weight: 266.277 g/mol	logS: -2.70848	SlogP: 1.2046	Reactive groups: 0

Topological Properties
Globularity: 0.0511686	Sterimol/B1: 3.23954	Sterimol/B2: 3.65138	Sterimol/B3: 4.00547
Sterimol/B4: 4.01675	Sterimol/L: 14.5188

Surface and Volume Properties
Accessible surface: 454.887	Positive charged surface: 224.8	Negative charged surface: 230.087	Volume: 223.25
Hydrophobic surface: 223.407	Hydrophilic surface: 231.48

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

MMs00271786
ASINEX-ZINC02455797