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MMsINC code: MMs02642282

Type: Neutral
Formula: C₁₂H₁₃NO₃S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1)C(O)=O

InChI:

InChI=1/C12H13NO3S/c1-8(14)13-10(12(15)16)7-17-11(13)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,(H,15,16)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.864 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -2.44967	SlogP: 1.8292	Reactive groups: 0

Topological Properties
Globularity: 0.2128	Sterimol/B1: 2.55453	Sterimol/B2: 2.86168	Sterimol/B3: 4.9888
Sterimol/B4: 6.79329	Sterimol/L: 12.4525

Surface and Volume Properties
Accessible surface: 429.021	Positive charged surface: 236.342	Negative charged surface: 192.679	Volume: 224.75
Hydrophobic surface: 282.404	Hydrophilic surface: 146.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02642283
PUBCHEM-ZINC00224979