MMsINC Database Search


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MMsINC code: MMs01025874

Type: Neutral
Formula: C₁₈H₁₆N₄O₂S

SMILES:

s1cccc1CNC(=O)C(N1c2ncccc2-n2c(ccc2)C1=O)C

InChI:

InChI=1/C18H16N4O2S/c1-12(17(23)20-11-13-5-4-10-25-13)22-16-14(6-2-8-19-16)21-9-3-7-15(21)18(22)24/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1101 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -3.04486	SlogP: 2.8653	Reactive groups: 0

Topological Properties
Globularity: 0.060614	Sterimol/B1: 2.23124	Sterimol/B2: 5.17173	Sterimol/B3: 5.77859
Sterimol/B4: 5.93383	Sterimol/L: 16.8849

Surface and Volume Properties
Accessible surface: 593.509	Positive charged surface: 314.009	Negative charged surface: 279.501	Volume: 321.375
Hydrophobic surface: 479.686	Hydrophilic surface: 113.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.