MMsINC Database Search


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MMsINC code: MMs00438687

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

S1\C(=C/c2c3c(n(c2)CC(=O)Nc2ccccc2)cccc3)\C(=O)NC1=N

InChI:

InChI=1/C20H16N4O2S/c21-20-23-19(26)17(27-20)10-13-11-24(16-9-5-4-8-15(13)16)12-18(25)22-14-6-2-1-3-7-14/h1-11H,12H2,(H,22,25)(H2,21,23,26)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5657 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -5.47176	SlogP: 3.68507	Reactive groups: 0

Topological Properties
Globularity: 0.0846504	Sterimol/B1: 2.34479	Sterimol/B2: 5.10113	Sterimol/B3: 5.36158
Sterimol/B4: 8.6386	Sterimol/L: 16.7729

Surface and Volume Properties
Accessible surface: 630.824	Positive charged surface: 334.823	Negative charged surface: 290.78	Volume: 341.625
Hydrophobic surface: 412.18	Hydrophilic surface: 218.644

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.