MMsINC Database Search


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MMsINC code: MMs02292647

Type: Neutral
Formula: C₁₅H₁₄NS+

SMILES:

S1c2c(cccc2C)C(=C[n+]2c1cccc2)C

InChI:

InChI=1/C15H14NS/c1-11-6-5-7-13-12(2)10-16-9-4-3-8-14(16)17-15(11)13/h3-10H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.683 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -3.72527	SlogP: 3.76512	Reactive groups: 0

Topological Properties
Globularity: 0.127266	Sterimol/B1: 2.11876	Sterimol/B2: 3.15702	Sterimol/B3: 3.93526
Sterimol/B4: 8.09994	Sterimol/L: 11.6838

Surface and Volume Properties
Accessible surface: 443.191	Positive charged surface: 267.951	Negative charged surface: 175.24	Volume: 238.75
Hydrophobic surface: 389.596	Hydrophilic surface: 53.595

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: no related molecules available.