MMsINC Database Search


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MMsINC code: MMs03371017

Type: Ionized
Formula: C₁₄H₁₆NS+

SMILES:

SCc1cc(ccc1)-c1ccccc1C[NH3+]

InChI:

InChI=1/C14H15NS/c15-9-13-5-1-2-7-14(13)12-6-3-4-11(8-12)10-16/h1-8,16H,9-10,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1636 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -4.41381	SlogP: 3.0581	Reactive groups: 1

Topological Properties
Globularity: 0.204741	Sterimol/B1: 3.41022	Sterimol/B2: 3.5086	Sterimol/B3: 4.44009
Sterimol/B4: 5.89456	Sterimol/L: 12.7238

Surface and Volume Properties
Accessible surface: 465.41	Positive charged surface: 301.468	Negative charged surface: 162.812	Volume: 242.375
Hydrophobic surface: 340.02	Hydrophilic surface: 125.39

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

search links for this molecule:

Parent related molecule:

MMs03371016
PUBCHEM-ZINC05751700