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MMsINC code: MMs02549965

Type: Neutral
Formula: C₁₆H₂₅N₃O₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(N2CCNCC2)cc1

InChI:

InChI=1/C16H25N3O2S/c1-14-6-10-19(11-7-14)22(20,21)16-4-2-15(3-5-16)18-12-8-17-9-13-18/h2-5,14,17H,6-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.391 kcal/mol

Physical Properties
Molecular Weight: 323.461 g/mol	logS: -2.411	SlogP: 1.5168	Reactive groups: 0

Topological Properties
Globularity: 0.0734494	Sterimol/B1: 2.30038	Sterimol/B2: 3.43554	Sterimol/B3: 4.15212
Sterimol/B4: 5.90262	Sterimol/L: 16.9189

Surface and Volume Properties
Accessible surface: 560.63	Positive charged surface: 417.793	Negative charged surface: 142.837	Volume: 310.125
Hydrophobic surface: 443.55	Hydrophilic surface: 117.08

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

MMs02549966
OAKWOOD-ZINC04245553