MMsINC Database Search


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MMsINC code: MMs01377447

Type: Neutral
Formula: C₁₇H₁₄N₄O₂S

SMILES:

S(=O)(=O)(c1ccc(cc1)C)c1ccc(-n2ncc(C#N)c2N)cc1

InChI:

InChI=1/C17H14N4O2S/c1-12-2-6-15(7-3-12)24(22,23)16-8-4-14(5-9-16)21-17(19)13(10-18)11-20-21/h2-9,11H,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.405 kcal/mol

Physical Properties
Molecular Weight: 338.391 g/mol	logS: -4.36033	SlogP: 2.4674	Reactive groups: 0

Topological Properties
Globularity: 0.101509	Sterimol/B1: 2.61721	Sterimol/B2: 3.025	Sterimol/B3: 5.71695
Sterimol/B4: 6.51987	Sterimol/L: 18.3172

Surface and Volume Properties
Accessible surface: 572.601	Positive charged surface: 284.636	Negative charged surface: 287.965	Volume: 305.5
Hydrophobic surface: 381.172	Hydrophilic surface: 191.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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.