MMsINC Database Search


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MMsINC code: MMs03677921

Type: Ionized
Formula: C₁₁H₁₂NO₂S-

SMILES:

S1CC(NC1Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C11H13NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/p-1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2285 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -2.46459	SlogP: 0.01007	Reactive groups: 0

Topological Properties
Globularity: 0.0724687	Sterimol/B1: 3.11099	Sterimol/B2: 3.21698	Sterimol/B3: 3.47096
Sterimol/B4: 3.96697	Sterimol/L: 13.9816

Surface and Volume Properties
Accessible surface: 420.374	Positive charged surface: 223.171	Negative charged surface: 197.203	Volume: 207.5
Hydrophobic surface: 275.897	Hydrophilic surface: 144.477

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03677920
PUBCHEM-ZINC06344327