MMsINC Database Search


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MMsINC code: MMs01245833

Type: Neutral
Formula: C₁₃H₁₂N₂O₂S

SMILES:

s1ccnc1NC(=O)\C=C\c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9893 kcal/mol

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

Topological Properties
Globularity: 0.00317606	Sterimol/B1: 2.37225	Sterimol/B2: 2.37685	Sterimol/B3: 2.54762
Sterimol/B4: 7.44238	Sterimol/L: 15.819

Surface and Volume Properties
Accessible surface: 491.523	Positive charged surface: 299.803	Negative charged surface: 191.721	Volume: 240.875
Hydrophobic surface: 409.785	Hydrophilic surface: 81.738

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.