MMsINC Database Search


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MMsINC code: MMs03921402

Type: Ionized
Formula: C₁₆H₃₀N₂S+2

SMILES:

s1cccc1C1([NH2+]CC[NH+](CC)CC)CCCCC1

InChI:

InChI=1/C16H28N2S/c1-3-18(4-2)13-12-17-16(10-6-5-7-11-16)15-9-8-14-19-15/h8-9,14,17H,3-7,10-13H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3314 kcal/mol

Physical Properties
Molecular Weight: 282.496 g/mol	logS: -2.90672	SlogP: 1.7071	Reactive groups: 0

Topological Properties
Globularity: 0.134732	Sterimol/B1: 2.63413	Sterimol/B2: 3.53403	Sterimol/B3: 3.70216
Sterimol/B4: 8.87173	Sterimol/L: 12.7351

Surface and Volume Properties
Accessible surface: 564.885	Positive charged surface: 411.284	Negative charged surface: 153.601	Volume: 316
Hydrophobic surface: 494.68	Hydrophilic surface: 70.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs03921401
SIAL-ZINC04543169