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MMsINC code: MMs01692472

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S

SMILES:

S(CC(=O)c1c2c([nH]c1)c(ccc2)CC)C=1NC(N)=CC(=O)N=1

InChI:

InChI=1/C16H16N4O2S/c1-2-9-4-3-5-10-11(7-18-15(9)10)12(21)8-23-16-19-13(17)6-14(22)20-16/h3-7,18H,2,8H2,1H3,(H3,17,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7954 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -4.8254	SlogP: 1.93207	Reactive groups: 0

Topological Properties
Globularity: 0.0118536	Sterimol/B1: 2.13931	Sterimol/B2: 3.05332	Sterimol/B3: 3.51128
Sterimol/B4: 6.61634	Sterimol/L: 17.9726

Surface and Volume Properties
Accessible surface: 572.464	Positive charged surface: 326.881	Negative charged surface: 239.623	Volume: 298.125
Hydrophobic surface: 286.023	Hydrophilic surface: 286.441

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.