MMsINC Database Search


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MMsINC code: MMs03278883

Type: Neutral
Formula: C₁₈H₁₆NOS+

SMILES:

s1c2c([n+](CC)c1C=1COc3c(C=1)cccc3)cccc2

InChI:

InChI=1/C18H16NOS/c1-2-19-15-8-4-6-10-17(15)21-18(19)14-11-13-7-3-5-9-16(13)20-12-14/h3-11H,2,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9558 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.55473	SlogP: 4.4081	Reactive groups: 0

Topological Properties
Globularity: 0.0883216	Sterimol/B1: 1.969	Sterimol/B2: 2.48931	Sterimol/B3: 5.21179
Sterimol/B4: 6.28677	Sterimol/L: 16.2096

Surface and Volume Properties
Accessible surface: 507.715	Positive charged surface: 293.406	Negative charged surface: 214.309	Volume: 285.875
Hydrophobic surface: 449.684	Hydrophilic surface: 58.031

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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Ions/Tautomers related molecules: no related molecules available.