MMsINC Database Search


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MMsINC code: MMs02690059

Type: Ionized
Formula: C₁₆H₂₉N₄O₂S+

SMILES:

S(=O)(=O)(N(CC)CC)c1cnccc1N1CC[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2237 kcal/mol

Physical Properties
Molecular Weight: 341.5 g/mol	logS: -1.29889	SlogP: 0.2254	Reactive groups: 0

Topological Properties
Globularity: 0.220208	Sterimol/B1: 2.14585	Sterimol/B2: 4.95953	Sterimol/B3: 6.28655
Sterimol/B4: 7.0945	Sterimol/L: 13.3988

Surface and Volume Properties
Accessible surface: 546.339	Positive charged surface: 409.89	Negative charged surface: 136.449	Volume: 345.25
Hydrophobic surface: 399.539	Hydrophilic surface: 146.8

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02690058
PUBCHEM-ZINC00481274