MMsINC Database Search


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MMsINC code: MMs02860907

Type: Neutral
Formula: C₁₁H₁₅NO₂S

SMILES:

S(Cc1ccccc1)CCC(N)C(O)=O

InChI:

InChI=1/C11H15NO2S/c12-10(11(13)14)6-7-15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7911 kcal/mol

Physical Properties
Molecular Weight: 225.312 g/mol	logS: -2.23929	SlogP: 1.9882	Reactive groups: 0

Topological Properties
Globularity: 0.0522182	Sterimol/B1: 2.35535	Sterimol/B2: 3.45942	Sterimol/B3: 3.81278
Sterimol/B4: 3.9436	Sterimol/L: 15.2072

Surface and Volume Properties
Accessible surface: 465.118	Positive charged surface: 287.247	Negative charged surface: 177.871	Volume: 220.875
Hydrophobic surface: 288.857	Hydrophilic surface: 176.261

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.