MMsINC Database Search


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MMsINC code: MMs00662255

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S

SMILES:

S=C(Nc1cc(ccc1)-c1oc2cccnc2n1)NC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C22H18N4O2S/c1-13-8-9-17(14(2)11-13)20(27)26-22(29)24-16-6-3-5-15(12-16)21-25-19-18(28-21)7-4-10-23-19/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)=162.376 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -9.53335	SlogP: 4.63344	Reactive groups: 0

Topological Properties
Globularity: 0.0237581	Sterimol/B1: 2.4559	Sterimol/B2: 4.2293	Sterimol/B3: 5.28728
Sterimol/B4: 6.84488	Sterimol/L: 20.6369

Surface and Volume Properties
Accessible surface: 669.621	Positive charged surface: 395.485	Negative charged surface: 274.136	Volume: 369.625
Hydrophobic surface: 517.976	Hydrophilic surface: 151.645

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.