MMsINC Database Search


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MMsINC code: MMs01845657

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

S=C1NN=C(N1Cc1ccccc1)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C22H19N3OS/c27-22-24-23-21(25(22)15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.261 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -6.64865	SlogP: 4.8503	Reactive groups: 0

Topological Properties
Globularity: 0.0531608	Sterimol/B1: 2.43419	Sterimol/B2: 2.98744	Sterimol/B3: 4.51896
Sterimol/B4: 8.34641	Sterimol/L: 18.7405

Surface and Volume Properties
Accessible surface: 637.586	Positive charged surface: 339.134	Negative charged surface: 298.453	Volume: 362
Hydrophobic surface: 492.186	Hydrophilic surface: 145.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.