MMsINC Database Search


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MMsINC code: MMs01744744

Type: Neutral
Formula: C₁₄H₁₂N₄O₂S

SMILES:

S=C1N(C)C(=O)C(=Cc2[nH]c3c(n2)cccc3)C(=O)N1C

InChI:

InChI=1/C14H12N4O2S/c1-17-12(19)8(13(20)18(2)14(17)21)7-11-15-9-5-3-4-6-10(9)16-11/h3-7H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5374 kcal/mol

Physical Properties
Molecular Weight: 300.342 g/mol	logS: -4.10392	SlogP: 1.1616	Reactive groups: 0

Topological Properties
Globularity: 0.0421472	Sterimol/B1: 3.01133	Sterimol/B2: 3.32232	Sterimol/B3: 3.32688
Sterimol/B4: 5.78072	Sterimol/L: 15.1287

Surface and Volume Properties
Accessible surface: 498.253	Positive charged surface: 310.981	Negative charged surface: 187.271	Volume: 263.5
Hydrophobic surface: 349.122	Hydrophilic surface: 149.131

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.