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MMsINC code: MMs00849324

Type: Neutral
Formula: C₁₆H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCCN(C)C

InChI:

InChI=1/C16H25N3O3S/c1-18(2)13-10-17-16(20)14-6-8-15(9-7-14)23(21,22)19-11-4-3-5-12-19/h6-9H,3-5,10-13H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6633 kcal/mol

Physical Properties
Molecular Weight: 339.46 g/mol	logS: -2.09661	SlogP: 1.1526	Reactive groups: 0

Topological Properties
Globularity: 0.0494369	Sterimol/B1: 3.14487	Sterimol/B2: 3.94868	Sterimol/B3: 4.07775
Sterimol/B4: 6.03831	Sterimol/L: 19.049

Surface and Volume Properties
Accessible surface: 605.966	Positive charged surface: 444.121	Negative charged surface: 161.844	Volume: 324.625
Hydrophobic surface: 506.117	Hydrophilic surface: 99.849

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

MMs00849325
CHEMDIV-ZINC00306410