MMsINC Database Search


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MMsINC code: MMs02659609

Type: Neutral
Formula: C₁₃H₁₂N₂O₂S

SMILES:

s1ccnc1NC(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C13H12N2O2S/c1-17-11-5-2-10(3-6-11)4-7-12(16)15-13-14-8-9-18-13/h2-9H,1H3,(H,14,15,16)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0406 kcal/mol

Physical Properties
Molecular Weight: 260.317 g/mol	logS: -3.38244	SlogP: 2.8036	Reactive groups: 0

Topological Properties
Globularity: 0.0026954	Sterimol/B1: 1.98286	Sterimol/B2: 2.37449	Sterimol/B3: 2.3759
Sterimol/B4: 5.65483	Sterimol/L: 17.7946

Surface and Volume Properties
Accessible surface: 494.396	Positive charged surface: 295.784	Negative charged surface: 198.611	Volume: 241.5
Hydrophobic surface: 405.163	Hydrophilic surface: 89.233

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.