MMsINC Database Search


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MMsINC code: MMs02126725

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

s1cc(-c2ncc(cc2)C)c(C(OCC)=O)c1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.455 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -3.07722	SlogP: 2.87742	Reactive groups: 0

Topological Properties
Globularity: 0.0604586	Sterimol/B1: 2.1566	Sterimol/B2: 2.49524	Sterimol/B3: 4.52714
Sterimol/B4: 9.17567	Sterimol/L: 12.5961

Surface and Volume Properties
Accessible surface: 482.171	Positive charged surface: 280.67	Negative charged surface: 201.502	Volume: 246.875
Hydrophobic surface: 365.025	Hydrophilic surface: 117.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.