MMsINC Database Search


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MMsINC code: MMs01989405

Type: Neutral
Formula: C₁₃H₁₁NO₃S

SMILES:

s1cccc1C(=O)NC(C(O)=O)c1ccccc1

InChI:

InChI=1/C13H11NO3S/c15-12(10-7-4-8-18-10)14-11(13(16)17)9-5-2-1-3-6-9/h1-8,11H,(H,14,15)(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9661 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -3.10142	SlogP: 2.3993	Reactive groups: 0

Topological Properties
Globularity: 0.0881394	Sterimol/B1: 2.56361	Sterimol/B2: 3.02823	Sterimol/B3: 3.89615
Sterimol/B4: 6.33171	Sterimol/L: 14.0602

Surface and Volume Properties
Accessible surface: 476.581	Positive charged surface: 216.378	Negative charged surface: 260.204	Volume: 231.375
Hydrophobic surface: 358.585	Hydrophilic surface: 117.996

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs01989406
IFLAB-ZINC02456001