MMsINC Database Search


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MMsINC code: MMs01062741

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

s1c(ccc1C(O)=O)CNCc1ccccc1

InChI:

InChI=1/C13H13NO2S/c15-13(16)12-7-6-11(17-12)9-14-8-10-4-2-1-3-5-10/h1-7,14H,8-9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1004 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -2.82227	SlogP: 3.2689	Reactive groups: 0

Topological Properties
Globularity: 0.0944313	Sterimol/B1: 2.69721	Sterimol/B2: 3.11337	Sterimol/B3: 4.73174
Sterimol/B4: 4.79346	Sterimol/L: 15.0337

Surface and Volume Properties
Accessible surface: 486.436	Positive charged surface: 264.392	Negative charged surface: 222.044	Volume: 235.25
Hydrophobic surface: 362.019	Hydrophilic surface: 124.417

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

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.