MMsINC Database Search


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MMsINC code: MMs02533785

Type: Neutral
Formula: C₁₆H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)N1CCN(CC1)CC)C

InChI:

InChI=1/C16H25N3O3S/c1-3-17-9-11-18(12-10-17)16(20)14-19(23(2,21)22)13-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6604 kcal/mol

Physical Properties
Molecular Weight: 339.46 g/mol	logS: -1.683	SlogP: 0.8787	Reactive groups: 0

Topological Properties
Globularity: 0.0723523	Sterimol/B1: 3.4745	Sterimol/B2: 4.04889	Sterimol/B3: 4.10674
Sterimol/B4: 7.60898	Sterimol/L: 16.0462

Surface and Volume Properties
Accessible surface: 582.493	Positive charged surface: 396.125	Negative charged surface: 186.369	Volume: 325.625
Hydrophobic surface: 482.933	Hydrophilic surface: 99.56

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02533786
NIH-ZINC04272371