MMsINC Database Search


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MMsINC code: MMs01682799

Type: Neutral
Formula: C₁₇H₂₄N₂S+2

SMILES:

s1cccc1C[NH2+]C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C17H22N2S/c1-2-5-15(6-3-1)14-19-10-8-16(9-11-19)18-13-17-7-4-12-20-17/h1-7,12,16,18H,8-11,13-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7746 kcal/mol

Physical Properties
Molecular Weight: 288.459 g/mol	logS: -3.10144	SlogP: 1.5918	Reactive groups: 0

Topological Properties
Globularity: 0.0757741	Sterimol/B1: 2.33318	Sterimol/B2: 3.61051	Sterimol/B3: 3.69814
Sterimol/B4: 6.22335	Sterimol/L: 17.5604

Surface and Volume Properties
Accessible surface: 561.781	Positive charged surface: 372	Negative charged surface: 189.78	Volume: 306.25
Hydrophobic surface: 519.202	Hydrophilic surface: 42.579

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

MMs01682800
ENAMINE-ZINC06600478