MMsINC Database Search


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MMsINC code: MMs01120937

Type: Neutral
Formula: C₁₈H₂₆N₂S+2

SMILES:

s1ccc(C)c1C[NH2+]C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H24N2S/c1-15-9-12-21-18(15)13-19-17-7-10-20(11-8-17)14-16-5-3-2-4-6-16/h2-6,9,12,17,19H,7-8,10-11,13-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6812 kcal/mol

Physical Properties
Molecular Weight: 302.486 g/mol	logS: -3.26191	SlogP: 1.90022	Reactive groups: 0

Topological Properties
Globularity: 0.0662375	Sterimol/B1: 2.17192	Sterimol/B2: 3.72523	Sterimol/B3: 3.75205
Sterimol/B4: 6.95021	Sterimol/L: 17.2975

Surface and Volume Properties
Accessible surface: 583.691	Positive charged surface: 388.711	Negative charged surface: 194.981	Volume: 323.625
Hydrophobic surface: 543.817	Hydrophilic surface: 39.874

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

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Ions/Tautomers related molecules

MMs01120938
COMGENEX-ZINC00251573