MMsINC Database Search


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MMsINC code: MMs02250662

Type: Neutral
Formula: C₁₁H₁₃NO₃S

SMILES:

S(CC(=O)c1ccccc1)CC(N)C(O)=O

InChI:

InChI=1/C11H13NO3S/c12-9(11(14)15)6-16-7-10(13)8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1039 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.36887	SlogP: 1.0144	Reactive groups: 0

Topological Properties
Globularity: 0.0279383	Sterimol/B1: 2.83764	Sterimol/B2: 2.99229	Sterimol/B3: 3.36024
Sterimol/B4: 4.51065	Sterimol/L: 15.2082

Surface and Volume Properties
Accessible surface: 466.783	Positive charged surface: 268.85	Negative charged surface: 197.932	Volume: 221.625
Hydrophobic surface: 259.229	Hydrophilic surface: 207.554

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.