MMsINC Database Search


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MMsINC code: MMs00274830

Type: Ionized
Formula: C₁₁H₁₂NO₃S-

SMILES:

S(CC(=O)NCc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C11H13NO3S/c13-10(7-16-8-11(14)15)12-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(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)=41.6577 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -2.77918	SlogP: 0.0523	Reactive groups: 0

Topological Properties
Globularity: 0.0997913	Sterimol/B1: 2.16416	Sterimol/B2: 3.59919	Sterimol/B3: 5.03341
Sterimol/B4: 5.0493	Sterimol/L: 14.7381

Surface and Volume Properties
Accessible surface: 463.899	Positive charged surface: 243.486	Negative charged surface: 220.413	Volume: 222.875
Hydrophobic surface: 290.04	Hydrophilic surface: 173.859

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:

MMs00274829
ASINEX-ZINC02561437