MMsINC Database Search


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MMsINC code: MMs00597338

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0447 kcal/mol

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

Topological Properties
Globularity: 0.0768303	Sterimol/B1: 3.30797	Sterimol/B2: 3.42152	Sterimol/B3: 3.51203
Sterimol/B4: 4.71361	Sterimol/L: 12.872

Surface and Volume Properties
Accessible surface: 429.185	Positive charged surface: 254.669	Negative charged surface: 174.516	Volume: 208.25
Hydrophobic surface: 306.702	Hydrophilic surface: 122.483

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.