MMsINC Database Search


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MMsINC code: MMs01107142

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S

SMILES:

S=C(Nc1ccc(cc1C)-c1oc2cccnc2n1)NC(=O)c1ccccc1C

InChI:

InChI=1/C22H18N4O2S/c1-13-6-3-4-7-16(13)20(27)26-22(29)24-17-10-9-15(12-14(17)2)21-25-19-18(28-21)8-5-11-23-19/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)=163.753 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -9.2199	SlogP: 4.63344	Reactive groups: 0

Topological Properties
Globularity: 0.0136748	Sterimol/B1: 2.19801	Sterimol/B2: 2.5431	Sterimol/B3: 3.78661
Sterimol/B4: 7.85829	Sterimol/L: 22.1357

Surface and Volume Properties
Accessible surface: 665.427	Positive charged surface: 387.195	Negative charged surface: 278.233	Volume: 370.625
Hydrophobic surface: 519.714	Hydrophilic surface: 145.713

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.