MMsINC Database Search


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MMsINC code: MMs00774951

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

s1cccc1CNCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H13NO2S/c15-13(16)11-5-3-10(4-6-11)8-14-9-12-2-1-7-17-12/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)=34.8421 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -2.66935	SlogP: 3.2689	Reactive groups: 0

Topological Properties
Globularity: 0.0986664	Sterimol/B1: 2.35755	Sterimol/B2: 3.61713	Sterimol/B3: 3.86401
Sterimol/B4: 5.37107	Sterimol/L: 15.267

Surface and Volume Properties
Accessible surface: 488.297	Positive charged surface: 264.444	Negative charged surface: 223.853	Volume: 236.25
Hydrophobic surface: 362.85	Hydrophilic surface: 125.447

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.