MMsINC Database Search


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MMsINC code: MMs02089700

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

s1c2cc(C)c(cc2nc1N1CCN(CC1)C(=O)CCOc1ccccc1)C

InChI:

InChI=1/C22H25N3O2S/c1-16-14-19-20(15-17(16)2)28-22(23-19)25-11-9-24(10-12-25)21(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)=127.887 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -5.48904	SlogP: 4.03084	Reactive groups: 0

Topological Properties
Globularity: 0.049499	Sterimol/B1: 2.51839	Sterimol/B2: 2.56278	Sterimol/B3: 5.52859
Sterimol/B4: 6.2133	Sterimol/L: 22.5733

Surface and Volume Properties
Accessible surface: 705.302	Positive charged surface: 453.493	Negative charged surface: 251.809	Volume: 383.125
Hydrophobic surface: 633.806	Hydrophilic surface: 71.496

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.