MMsINC Database Search


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MMsINC code: MMs00712851

Type: Neutral
Formula: C₁₇H₁₄N₄OS

SMILES:

S(CC=1NC(=O)c2c(N=1)cccc2)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C17H14N4OS/c1-10-6-7-13-14(8-10)20-17(19-13)23-9-15-18-12-5-3-2-4-11(12)16(22)21-15/h2-8H,9H2,1H3,(H,19,20)(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2169 kcal/mol

Physical Properties
Molecular Weight: 322.392 g/mol	logS: -6.50255	SlogP: 3.43702	Reactive groups: 0

Topological Properties
Globularity: 0.00345367	Sterimol/B1: 2.37805	Sterimol/B2: 2.51224	Sterimol/B3: 3.53668
Sterimol/B4: 5.71865	Sterimol/L: 18.9922

Surface and Volume Properties
Accessible surface: 573.462	Positive charged surface: 333.081	Negative charged surface: 240.381	Volume: 294.375
Hydrophobic surface: 406.245	Hydrophilic surface: 167.217

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.