MMsINC Database Search


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MMsINC code: MMs03063124

Type: Ionized
Formula: C₁₃H₁₆NS+

SMILES:

s1cc(c2c1cccc2)C1[NH2+]CCCC1

InChI:

InChI=1/C13H15NS/c1-2-7-13-10(5-1)11(9-15-13)12-6-3-4-8-14-12/h1-2,5,7,9,12,14H,3-4,6,8H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0373 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -3.35557	SlogP: 2.7852	Reactive groups: 0

Topological Properties
Globularity: 0.114416	Sterimol/B1: 2.52917	Sterimol/B2: 3.47906	Sterimol/B3: 3.87893
Sterimol/B4: 6.44135	Sterimol/L: 13.2084

Surface and Volume Properties
Accessible surface: 428.535	Positive charged surface: 275.878	Negative charged surface: 147.993	Volume: 224.625
Hydrophobic surface: 394.033	Hydrophilic surface: 34.502

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

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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Parent related molecule:

MMs03063123
PUBCHEM-ZINC03734760