MMsINC Database Search


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MMsINC code: MMs03212197

Type: Ionized
Formula: C₁₉H₂₁N₂S+

SMILES:

S(CC[NH+](C)C)c1nc2c(cc1-c1ccccc1)cccc2

InChI:

InChI=1/C19H20N2S/c1-21(2)12-13-22-19-17(15-8-4-3-5-9-15)14-16-10-6-7-11-18(16)20-19/h3-11,14H,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7538 kcal/mol

Physical Properties
Molecular Weight: 309.457 g/mol	logS: -5.60596	SlogP: 3.1384	Reactive groups: 0

Topological Properties
Globularity: 0.0666589	Sterimol/B1: 2.89046	Sterimol/B2: 4.25631	Sterimol/B3: 5.6111
Sterimol/B4: 8.40863	Sterimol/L: 14.1217

Surface and Volume Properties
Accessible surface: 599.84	Positive charged surface: 407.334	Negative charged surface: 185.985	Volume: 323.5
Hydrophobic surface: 501.748	Hydrophilic surface: 98.092

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs03212196
PUBCHEM-ZINC05140456