MMsINC Database Search


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MMsINC code: MMs00274829

Type: Neutral
Formula: C₁₁H₁₃NO₃S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6433 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.51873	SlogP: 1.387	Reactive groups: 0

Topological Properties
Globularity: 0.052508	Sterimol/B1: 2.097	Sterimol/B2: 3.61709	Sterimol/B3: 3.62426
Sterimol/B4: 4.59153	Sterimol/L: 17.0861

Surface and Volume Properties
Accessible surface: 480.512	Positive charged surface: 286.015	Negative charged surface: 194.497	Volume: 222.375
Hydrophobic surface: 296.372	Hydrophilic surface: 184.14

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00274830
ASINEX-ZINC02561437