MMsINC Database Search


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MMsINC code: MMs02690058

Type: Neutral
Formula: C₁₆H₂₈N₄O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cnccc1N1CCN(CC1)C(C)C

InChI:

InChI=1/C16H28N4O2S/c1-5-20(6-2)23(21,22)16-13-17-8-7-15(16)19-11-9-18(10-12-19)14(3)4/h7-8,13-14H,5-6,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.133 kcal/mol

Physical Properties
Molecular Weight: 340.492 g/mol	logS: -1.32328	SlogP: 1.6425	Reactive groups: 0

Topological Properties
Globularity: 0.167837	Sterimol/B1: 2.2345	Sterimol/B2: 4.37621	Sterimol/B3: 5.80152
Sterimol/B4: 7.28458	Sterimol/L: 13.3685

Surface and Volume Properties
Accessible surface: 532.967	Positive charged surface: 390.987	Negative charged surface: 141.979	Volume: 331.625
Hydrophobic surface: 387.639	Hydrophilic surface: 145.328

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

MMs02690059
PUBCHEM-ZINC00481274