MMsINC Database Search


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MMsINC code: MMs00104884

Type: Ionized
Formula: C₁₃H₁₀NO₃S-

SMILES:

s1cccc1CC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H11NO3S/c15-12(8-11-2-1-7-18-11)14-10-5-3-9(4-6-10)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)=38.4147 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.45286	SlogP: 1.29277	Reactive groups: 0

Topological Properties
Globularity: 0.0936733	Sterimol/B1: 2.40181	Sterimol/B2: 3.63733	Sterimol/B3: 4.72119
Sterimol/B4: 5.16138	Sterimol/L: 14.2766

Surface and Volume Properties
Accessible surface: 467.901	Positive charged surface: 210.109	Negative charged surface: 257.792	Volume: 233
Hydrophobic surface: 341.205	Hydrophilic surface: 126.696

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:

MMs00104883
ASINEX-ZINC00272361