MMsINC Database Search


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MMsINC code: MMs00799974

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

s1cc(cc1)CNCc1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9724 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -2.51643	SlogP: 3.2689	Reactive groups: 0

Topological Properties
Globularity: 0.0933676	Sterimol/B1: 2.42672	Sterimol/B2: 3.76964	Sterimol/B3: 4.23366
Sterimol/B4: 5.33254	Sterimol/L: 15.2359

Surface and Volume Properties
Accessible surface: 481.826	Positive charged surface: 255.734	Negative charged surface: 226.093	Volume: 234.5
Hydrophobic surface: 361.888	Hydrophilic surface: 119.938

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.