MMsINC Database Search


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MMsINC code: MMs02678595

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

s1ccnc1N(Cc1ccc(OC)cc1)C(=O)C

InChI:

InChI=1/C13H14N2O2S/c1-10(16)15(13-14-7-8-18-13)9-11-3-5-12(17-2)6-4-11/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6839 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.77799	SlogP: 2.9712	Reactive groups: 0

Topological Properties
Globularity: 0.108135	Sterimol/B1: 2.37819	Sterimol/B2: 3.30634	Sterimol/B3: 3.81863
Sterimol/B4: 7.87569	Sterimol/L: 13.6813

Surface and Volume Properties
Accessible surface: 459.567	Positive charged surface: 291.952	Negative charged surface: 167.615	Volume: 245.375
Hydrophobic surface: 390.538	Hydrophilic surface: 69.029

Pharmacophoric Properties
Hydrogen bond donors: 0	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.