MMsINC Database Search


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MMsINC code: MMs02077997

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

s1c2c(nc1N1CCN(CC1)C(=O)CCOc1ccccc1)cc(cc2C)C

InChI:

InChI=1/C22H25N3O2S/c1-16-14-17(2)21-19(15-16)23-22(28-21)25-11-9-24(10-12-25)20(26)8-13-27-18-6-4-3-5-7-18/h3-7,14-15H,8-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.21 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -5.17559	SlogP: 4.03084	Reactive groups: 0

Topological Properties
Globularity: 0.0490505	Sterimol/B1: 2.2366	Sterimol/B2: 2.29959	Sterimol/B3: 6.30115
Sterimol/B4: 6.7147	Sterimol/L: 21.7573

Surface and Volume Properties
Accessible surface: 703.841	Positive charged surface: 464.081	Negative charged surface: 239.76	Volume: 384.5
Hydrophobic surface: 632.331	Hydrophilic surface: 71.51

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.