MMsINC Database Search


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MMsINC code: MMs00518318

Type: Neutral
Formula: C₁₄H₁₂N₄O₂S

SMILES:

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

InChI:

InChI=1/C14H12N4O2S/c1-8-6-12(19)18-14(15-8)21-7-11-16-10-5-3-2-4-9(10)13(20)17-11/h2-6H,7H2,1H3,(H,15,18,19)(H,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4277 kcal/mol

Physical Properties
Molecular Weight: 300.342 g/mol	logS: -4.62151	SlogP: 1.5828	Reactive groups: 0

Topological Properties
Globularity: 0.00548035	Sterimol/B1: 2.37514	Sterimol/B2: 2.51214	Sterimol/B3: 3.0088
Sterimol/B4: 6.49246	Sterimol/L: 16.3799

Surface and Volume Properties
Accessible surface: 522.432	Positive charged surface: 300.89	Negative charged surface: 221.542	Volume: 265.75
Hydrophobic surface: 318.805	Hydrophilic surface: 203.627

Pharmacophoric Properties
Hydrogen bond donors: 2	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.