MMsINC Database Search


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MMsINC code: MMs03144019

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

s1cccc1C(NCc1ccncc1)CC(O)=O

InChI:

InChI=1/C13H14N2O2S/c16-13(17)8-11(12-2-1-7-18-12)15-9-10-3-5-14-6-4-10/h1-7,11,15H,8-9H2,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2399 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -1.31957	SlogP: 2.8106	Reactive groups: 0

Topological Properties
Globularity: 0.0957655	Sterimol/B1: 2.59313	Sterimol/B2: 3.24261	Sterimol/B3: 3.86705
Sterimol/B4: 7.17512	Sterimol/L: 13.1085

Surface and Volume Properties
Accessible surface: 484.746	Positive charged surface: 299.09	Negative charged surface: 185.657	Volume: 243
Hydrophobic surface: 369.978	Hydrophilic surface: 114.768

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.