MMsINC Database Search


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MMsINC code: MMs02146659

Type: Neutral
Formula: C₁₆H₁₃N₃OS

SMILES:

s1cc(nc1-c1cccnc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H13N3OS/c1-11-4-6-13(7-5-11)18-15(20)14-10-21-16(19-14)12-3-2-8-17-9-12/h2-10H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1753 kcal/mol

Physical Properties
Molecular Weight: 295.366 g/mol	logS: -4.27886	SlogP: 3.76582	Reactive groups: 0

Topological Properties
Globularity: 0.012861	Sterimol/B1: 2.53742	Sterimol/B2: 2.89802	Sterimol/B3: 3.48672
Sterimol/B4: 5.83281	Sterimol/L: 17.6456

Surface and Volume Properties
Accessible surface: 542.595	Positive charged surface: 313.366	Negative charged surface: 229.229	Volume: 276.125
Hydrophobic surface: 470.236	Hydrophilic surface: 72.359

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.