MMsINC Database Search


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MMsINC code: MMs00097979

Type: Neutral
Formula: C₁₅H₁₄N₄OS

SMILES:

S(CC(=O)Nc1nccc(c1)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H14N4OS/c1-10-6-7-16-13(8-10)19-14(20)9-21-15-17-11-4-2-3-5-12(11)18-15/h2-8H,9H2,1H3,(H,17,18)(H,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1307 kcal/mol

Physical Properties
Molecular Weight: 298.37 g/mol	logS: -4.95119	SlogP: 2.99712	Reactive groups: 0

Topological Properties
Globularity: 0.00381488	Sterimol/B1: 2.5269	Sterimol/B2: 2.59796	Sterimol/B3: 2.67512
Sterimol/B4: 5.83943	Sterimol/L: 19.0876

Surface and Volume Properties
Accessible surface: 549.476	Positive charged surface: 341.677	Negative charged surface: 207.799	Volume: 276.625
Hydrophobic surface: 402.343	Hydrophilic surface: 147.133

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.