MMsINC Database Search


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MMsINC code: MMs00693654

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S

SMILES:

S=C(Nc1cc2nc(oc2cc1)-c1cccnc1)NC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C22H18N4O2S/c1-13-5-7-17(14(2)10-13)20(27)26-22(29)24-16-6-8-19-18(11-16)25-21(28-19)15-4-3-9-23-12-15/h3-12H,1-2H3,(H2,24,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.368 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -7.82373	SlogP: 4.63344	Reactive groups: 0

Topological Properties
Globularity: 0.0143759	Sterimol/B1: 2.49106	Sterimol/B2: 3.50715	Sterimol/B3: 4.68288
Sterimol/B4: 5.11409	Sterimol/L: 22.2172

Surface and Volume Properties
Accessible surface: 672.996	Positive charged surface: 410.764	Negative charged surface: 262.233	Volume: 369.75
Hydrophobic surface: 523.44	Hydrophilic surface: 149.556

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.