MMsINC Database Search


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MMsINC code: MMs02194051

Type: Neutral
Formula: C₁₉H₁₇N₂S+

SMILES:

S1C=C(n2cc([n+](c12)-c1ccccc1)-c1ccc(cc1)C)C

InChI:

InChI=1/C19H17N2S/c1-14-8-10-16(11-9-14)18-12-20-15(2)13-22-19(20)21(18)17-6-4-3-5-7-17/h3-13H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.517 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -5.96744	SlogP: 4.66422	Reactive groups: 0

Topological Properties
Globularity: 0.0667587	Sterimol/B1: 2.97674	Sterimol/B2: 3.10053	Sterimol/B3: 3.86138
Sterimol/B4: 8.67648	Sterimol/L: 14.4399

Surface and Volume Properties
Accessible surface: 541.51	Positive charged surface: 314.176	Negative charged surface: 227.334	Volume: 305.25
Hydrophobic surface: 510.238	Hydrophilic surface: 31.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.