MMsINC Database Search


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MMsINC code: MMs02249793

Type: Neutral
Formula: C₁₄H₁₉N₂S+

SMILES:

S(Cc1ccccc1)C1CCCCC1([NH3+])C#N

InChI:

InChI=1/C14H18N2S/c15-11-14(16)9-5-4-8-13(14)17-10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-10,16H2/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4833 kcal/mol

Physical Properties
Molecular Weight: 247.386 g/mol	logS: -3.35058	SlogP: 2.63308	Reactive groups: 0

Topological Properties
Globularity: 0.0930989	Sterimol/B1: 3.31459	Sterimol/B2: 3.57335	Sterimol/B3: 4.33357
Sterimol/B4: 5.31548	Sterimol/L: 14.7308

Surface and Volume Properties
Accessible surface: 487.39	Positive charged surface: 313.247	Negative charged surface: 174.142	Volume: 257.875
Hydrophobic surface: 361.501	Hydrophilic surface: 125.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02249794
NCID-ZINC01595523