MMsINC Database Search


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MMsINC code: MMs00405319

Type: Neutral
Formula: C₂₁H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)C

InChI:

InChI=1/C21H25N3O3S/c1-3-24-19-7-5-4-6-17(19)18-14-16(8-9-20(18)24)22-21(25)15-10-12-23(13-11-15)28(2,26)27/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1185 kcal/mol

Physical Properties
Molecular Weight: 399.515 g/mol	logS: -4.13767	SlogP: 3.6909	Reactive groups: 0

Topological Properties
Globularity: 0.036526	Sterimol/B1: 3.02419	Sterimol/B2: 3.05132	Sterimol/B3: 4.89739
Sterimol/B4: 7.9419	Sterimol/L: 19.3448

Surface and Volume Properties
Accessible surface: 661.24	Positive charged surface: 405	Negative charged surface: 244.707	Volume: 374.625
Hydrophobic surface: 545.319	Hydrophilic surface: 115.921

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.