MMsINC Database Search


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MMsINC code: MMs00827046

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)NCC=C)cccc2

InChI:

InChI=1/C13H14N2O2S/c1-2-7-14-12(16)8-11-13(17)15-9-5-3-4-6-10(9)18-11/h2-6,11H,1,7-8H2,(H,14,16)(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9412 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -3.30793	SlogP: 1.7917	Reactive groups: 0

Topological Properties
Globularity: 0.0866991	Sterimol/B1: 2.64766	Sterimol/B2: 3.4708	Sterimol/B3: 4.54314
Sterimol/B4: 6.93008	Sterimol/L: 13.7095

Surface and Volume Properties
Accessible surface: 489.343	Positive charged surface: 277.699	Negative charged surface: 211.645	Volume: 242
Hydrophobic surface: 292.597	Hydrophilic surface: 196.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.