MMsINC Database Search


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MMsINC code: MMs01375383

Type: Neutral
Formula: C₁₈H₁₄N₄O₂S

SMILES:

s1c2N3CC(=O)C(=C3NC(=O)c2c(C)c1C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H14N4O2S/c1-8-9(2)25-18-13(8)17(24)21-16-14(12(23)7-22(16)18)15-19-10-5-3-4-6-11(10)20-15/h3-6H,7H2,1-2H3,(H,19,20)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3616 kcal/mol

Physical Properties
Molecular Weight: 350.402 g/mol	logS: -5.18266	SlogP: 2.74254	Reactive groups: 1

Topological Properties
Globularity: 0.00640286	Sterimol/B1: 2.29083	Sterimol/B2: 2.51197	Sterimol/B3: 2.52559
Sterimol/B4: 7.45644	Sterimol/L: 17.7336

Surface and Volume Properties
Accessible surface: 562.191	Positive charged surface: 325.033	Negative charged surface: 237.158	Volume: 309.625
Hydrophobic surface: 421.536	Hydrophilic surface: 140.655

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.