MMsINC Database Search


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MMsINC code: MMs00597337

Type: Neutral
Formula: C₁₁H₁₃NO₂S

SMILES:

S1CC(NC(=O)c2ccccc2)C(O)C1

InChI:

InChI=1/C11H13NO2S/c13-10-7-15-6-9(10)12-11(14)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,12,14)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2484 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -2.46919	SlogP: 0.8927	Reactive groups: 0

Topological Properties
Globularity: 0.0744116	Sterimol/B1: 3.2978	Sterimol/B2: 3.6912	Sterimol/B3: 3.78542
Sterimol/B4: 4.43155	Sterimol/L: 13.287

Surface and Volume Properties
Accessible surface: 434.465	Positive charged surface: 253.188	Negative charged surface: 181.277	Volume: 208.5
Hydrophobic surface: 301.859	Hydrophilic surface: 132.606

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.