MMsINC Database Search


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MMsINC code: MMs01377716

Type: Neutral
Formula: C₁₄H₂₂N₃S+

SMILES:

S=C(NC1CC[NH+](CC1)Cc1ccccc1)NC

InChI:

InChI=1/C14H21N3S/c1-15-14(18)16-13-7-9-17(10-8-13)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H2,15,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.74745 kcal/mol

Physical Properties
Molecular Weight: 264.417 g/mol	logS: -3.01475	SlogP: 0.5942	Reactive groups: 1

Topological Properties
Globularity: 0.087693	Sterimol/B1: 2.64249	Sterimol/B2: 3.85845	Sterimol/B3: 4.55609
Sterimol/B4: 5.60884	Sterimol/L: 16.2363

Surface and Volume Properties
Accessible surface: 531.762	Positive charged surface: 383.257	Negative charged surface: 148.505	Volume: 279.125
Hydrophobic surface: 416.37	Hydrophilic surface: 115.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01377717
ENAMINE-ZINC03332629