MMsINC Database Search


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MMsINC code: MMs00587735

Type: Neutral
Formula: C₁₆H₁₄N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14N4O2S/c17-15(22)10-5-7-11(8-6-10)18-14(21)9-23-16-19-12-3-1-2-4-13(12)20-16/h1-8H,9H2,(H2,17,22)(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0115 kcal/mol

Physical Properties
Molecular Weight: 326.38 g/mol	logS: -5.67627	SlogP: 2.3926	Reactive groups: 0

Topological Properties
Globularity: 0.00847025	Sterimol/B1: 2.45976	Sterimol/B2: 2.82885	Sterimol/B3: 3.80352
Sterimol/B4: 4.21642	Sterimol/L: 20.1934

Surface and Volume Properties
Accessible surface: 575.932	Positive charged surface: 328.696	Negative charged surface: 247.236	Volume: 291
Hydrophobic surface: 340.205	Hydrophilic surface: 235.727

Pharmacophoric Properties
Hydrogen bond donors: 4	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.