MMsINC Database Search


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MMsINC code: MMs02204158

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S\1C=C(N(CC)/C/1=N\C(=O)c1ccccc1O)C

InChI:

InChI=1/C13H14N2O2S/c1-3-15-9(2)8-18-13(15)14-12(17)10-6-4-5-7-11(10)16/h4-8,16H,3H2,1-2H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5033 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.81881	SlogP: 2.8184	Reactive groups: 0

Topological Properties
Globularity: 0.171437	Sterimol/B1: 2.28639	Sterimol/B2: 3.79058	Sterimol/B3: 3.90121
Sterimol/B4: 6.62599	Sterimol/L: 11.976

Surface and Volume Properties
Accessible surface: 448.607	Positive charged surface: 225.049	Negative charged surface: 223.558	Volume: 242
Hydrophobic surface: 307.106	Hydrophilic surface: 141.501

Pharmacophoric Properties
Hydrogen bond donors: 1	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.