MMsINC Database Search


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MMsINC code: MMs00954309

Type: Neutral
Formula: C₂₁H₂₅N₃O₂S

SMILES:

S(=O)(=O)(NCCCN(CC)c1cc(ccc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C21H25N3O2S/c1-3-24(19-11-4-8-17(2)16-19)15-7-14-23-27(25,26)20-12-5-9-18-10-6-13-22-21(18)20/h4-6,8-13,16,23H,3,7,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6444 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -4.53605	SlogP: 3.73812	Reactive groups: 0

Topological Properties
Globularity: 0.0910947	Sterimol/B1: 2.1572	Sterimol/B2: 2.66538	Sterimol/B3: 5.17729
Sterimol/B4: 8.35285	Sterimol/L: 18.1546

Surface and Volume Properties
Accessible surface: 642.97	Positive charged surface: 386.004	Negative charged surface: 252.774	Volume: 374
Hydrophobic surface: 522	Hydrophilic surface: 120.97

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.