MMsINC Database Search


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MMsINC code: MMs00083528

Type: Ionized
Formula: C₁₁H₁₂NO₃S-

SMILES:

S(CC(=O)Nc1ccc(cc1)C)CC(=O)[O-]

InChI:

InChI=1/C11H13NO3S/c1-8-2-4-9(5-3-8)12-10(13)6-16-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8396 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -3.30906	SlogP: 0.41662	Reactive groups: 0

Topological Properties
Globularity: 0.0198141	Sterimol/B1: 2.89095	Sterimol/B2: 3.20764	Sterimol/B3: 3.72588
Sterimol/B4: 4.90344	Sterimol/L: 15.3487

Surface and Volume Properties
Accessible surface: 468.069	Positive charged surface: 237.86	Negative charged surface: 230.208	Volume: 220
Hydrophobic surface: 303.328	Hydrophilic surface: 164.741

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:

MMs00083527
ASINEX-ZINC00168611