MMsINC Database Search


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MMsINC code: MMs02642283

Type: Ionized
Formula: C₁₂H₁₂NO₃S-

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)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1226 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.71012	SlogP: 0.4945	Reactive groups: 0

Topological Properties
Globularity: 0.197696	Sterimol/B1: 2.51826	Sterimol/B2: 3.80646	Sterimol/B3: 3.87384
Sterimol/B4: 6.68885	Sterimol/L: 12.8217

Surface and Volume Properties
Accessible surface: 432.345	Positive charged surface: 210.905	Negative charged surface: 221.44	Volume: 227
Hydrophobic surface: 289.502	Hydrophilic surface: 142.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02642282
PUBCHEM-ZINC00224979