MMsINC Database Search


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MMsINC code: MMs01235132

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C21H25N3O4S/c25-21(22-18-6-8-19(9-7-18)23-12-14-28-15-13-23)17-4-3-5-20(16-17)29(26,27)24-10-1-2-11-24/h3-9,16H,1-2,10-15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.366 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -4.0397	SlogP: 2.56	Reactive groups: 0

Topological Properties
Globularity: 0.0540058	Sterimol/B1: 2.38101	Sterimol/B2: 3.26902	Sterimol/B3: 5.01429
Sterimol/B4: 8.08955	Sterimol/L: 19.9531

Surface and Volume Properties
Accessible surface: 674.458	Positive charged surface: 458.556	Negative charged surface: 215.902	Volume: 381.375
Hydrophobic surface: 554.687	Hydrophilic surface: 119.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.