MMsINC Database Search


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MMsINC code: MMs02295682

Type: Neutral
Formula: C₁₃H₁₆NS+

SMILES:

s1c2c(cc1C1([NH3+])CCCC1)cccc2

InChI:

InChI=1/C13H15NS/c14-13(7-3-4-8-13)12-9-10-5-1-2-6-11(10)15-12/h1-2,5-6,9H,3-4,7-8,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4367 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -3.63468	SlogP: 3.224	Reactive groups: 0

Topological Properties
Globularity: 0.0787327	Sterimol/B1: 3.42256	Sterimol/B2: 3.42412	Sterimol/B3: 3.42934
Sterimol/B4: 4.59001	Sterimol/L: 12.9734

Surface and Volume Properties
Accessible surface: 421.781	Positive charged surface: 276.046	Negative charged surface: 140.88	Volume: 222.25
Hydrophobic surface: 373.29	Hydrophilic surface: 48.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs02295683
NCID-ZINC01657608