MMsINC Database Search


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MMsINC code: MMs03118617

Type: Neutral
Formula: C₁₄H₂₈N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)N1CCN(CC1)CC(=O)NC1CCCCC1

InChI:

InChI=1/C14H28N4O3S/c1-16(2)22(20,21)18-10-8-17(9-11-18)12-14(19)15-13-6-4-3-5-7-13/h13H,3-12H2,1-2H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4163 kcal/mol

Physical Properties
Molecular Weight: 332.469 g/mol	logS: -0.93789	SlogP: -0.1407	Reactive groups: 0

Topological Properties
Globularity: 0.0638415	Sterimol/B1: 2.15911	Sterimol/B2: 3.04597	Sterimol/B3: 4.83855
Sterimol/B4: 6.60959	Sterimol/L: 17.2184

Surface and Volume Properties
Accessible surface: 580.751	Positive charged surface: 474.783	Negative charged surface: 105.968	Volume: 318.375
Hydrophobic surface: 484.58	Hydrophilic surface: 96.171

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

MMs03118618
PUBCHEM-ZINC04395156