MMsINC Database Search


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MMsINC code: MMs00688904

Type: Neutral
Formula: C₂₂H₁₆N₄O₂S

SMILES:

S=C(Nc1cc(ccc1)-c1oc2cccnc2n1)NC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C22H16N4O2S/c27-19(12-11-15-6-2-1-3-7-15)25-22(29)24-17-9-4-8-16(14-17)21-26-20-18(28-21)10-5-13-23-20/h1-14H,(H2,24,25,27,29)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.575 kcal/mol

Physical Properties
Molecular Weight: 400.462 g/mol	logS: -9.09133	SlogP: 4.4162	Reactive groups: 0

Topological Properties
Globularity: 0.0130851	Sterimol/B1: 2.65991	Sterimol/B2: 3.92702	Sterimol/B3: 5.32127
Sterimol/B4: 7.2911	Sterimol/L: 21.2652

Surface and Volume Properties
Accessible surface: 677.381	Positive charged surface: 370.716	Negative charged surface: 306.665	Volume: 366
Hydrophobic surface: 504.672	Hydrophilic surface: 172.709

Pharmacophoric Properties
Hydrogen bond donors: 2	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.