MMsINC Database Search


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MMsINC code: MMs00503086

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)=42.5155 kcal/mol

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

Topological Properties
Globularity: 0.263337	Sterimol/B1: 2.53328	Sterimol/B2: 3.42781	Sterimol/B3: 4.44184
Sterimol/B4: 6.39865	Sterimol/L: 11.0662

Surface and Volume Properties
Accessible surface: 429.859	Positive charged surface: 216.815	Negative charged surface: 213.044	Volume: 226
Hydrophobic surface: 294.957	Hydrophilic surface: 134.902

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:

MMs00503085
CHEMBLOCK-ZINC00224981