MMsINC Database Search


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MMsINC code: MMs00235610

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

s1c2c(nc1C1CCN(CC1)C(=O)c1ccccc1OCC)cccc2

InChI:

InChI=1/C21H22N2O2S/c1-2-25-18-9-5-3-7-16(18)21(24)23-13-11-15(12-14-23)20-22-17-8-4-6-10-19(17)26-20/h3-10,15H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5736 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -4.57585	SlogP: 4.7148	Reactive groups: 0

Topological Properties
Globularity: 0.106701	Sterimol/B1: 2.3411	Sterimol/B2: 3.87496	Sterimol/B3: 5.19964
Sterimol/B4: 8.31934	Sterimol/L: 16.9866

Surface and Volume Properties
Accessible surface: 643.489	Positive charged surface: 409.317	Negative charged surface: 234.172	Volume: 351.5
Hydrophobic surface: 567.675	Hydrophilic surface: 75.814

Pharmacophoric Properties
Hydrogen bond donors: 0	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.