MMsINC Database Search


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MMsINC code: MMs01292484

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S

SMILES:

s1c(C(=O)Nc2cccnc2)c(nc1Nc1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C22H18N4O2S/c1-28-18-11-9-16(10-12-18)25-22-26-19(15-6-3-2-4-7-15)20(29-22)21(27)24-17-8-5-13-23-14-17/h2-14H,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.731 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -5.7869	SlogP: 5.2096	Reactive groups: 0

Topological Properties
Globularity: 0.0445044	Sterimol/B1: 2.93297	Sterimol/B2: 3.81664	Sterimol/B3: 5.10324
Sterimol/B4: 8.41411	Sterimol/L: 16.708

Surface and Volume Properties
Accessible surface: 680.293	Positive charged surface: 443.55	Negative charged surface: 236.742	Volume: 370.875
Hydrophobic surface: 588.805	Hydrophilic surface: 91.488

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.