MMsINC Database Search


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MMsINC code: MMs00782193

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

S(C(C)C=1NC(=O)c2c(N=1)cccc2)C=1NC(=O)C=C(N=1)C

InChI:

InChI=1/C15H14N4O2S/c1-8-7-12(20)18-15(16-8)22-9(2)13-17-11-6-4-3-5-10(11)14(21)19-13/h3-7,9H,1-2H3,(H,16,18,20)(H,17,19,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4984 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -4.94872	SlogP: 1.9713	Reactive groups: 0

Topological Properties
Globularity: 0.032844	Sterimol/B1: 2.00828	Sterimol/B2: 2.7195	Sterimol/B3: 3.64931
Sterimol/B4: 6.83363	Sterimol/L: 16.4894

Surface and Volume Properties
Accessible surface: 529.846	Positive charged surface: 297.955	Negative charged surface: 231.891	Volume: 279.875
Hydrophobic surface: 330.681	Hydrophilic surface: 199.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.