MMsINC Database Search


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MMsINC code: MMs03313720

Type: Ionized
Formula: C₁₃H₁₀NO₃S-

SMILES:

s1cccc1C(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H11NO3S/c15-12(11-2-1-7-18-11)14-8-9-3-5-10(6-4-9)13(16)17/h1-7H,8H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7382 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.33543	SlogP: 1.308	Reactive groups: 0

Topological Properties
Globularity: 0.078754	Sterimol/B1: 3.60915	Sterimol/B2: 3.64002	Sterimol/B3: 3.64575
Sterimol/B4: 5.08371	Sterimol/L: 15.3637

Surface and Volume Properties
Accessible surface: 475.237	Positive charged surface: 205.013	Negative charged surface: 270.223	Volume: 234
Hydrophobic surface: 337.483	Hydrophilic surface: 137.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03313719
PUBCHEM-ZINC05582373