MMsINC Database Search


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MMsINC code: MMs02098903

Type: Neutral
Formula: C₁₇H₁₇N₂S+

SMILES:

S(Cc1ccccc1C)c1[nH+]ccn1-c1ccccc1

InChI:

InChI=1/C17H16N2S/c1-14-7-5-6-8-15(14)13-20-17-18-11-12-19(17)16-9-3-2-4-10-16/h2-12H,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8076 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -5.54754	SlogP: 4.15852	Reactive groups: 0

Topological Properties
Globularity: 0.0356824	Sterimol/B1: 2.49043	Sterimol/B2: 3.18885	Sterimol/B3: 3.86314
Sterimol/B4: 8.00309	Sterimol/L: 14.9223

Surface and Volume Properties
Accessible surface: 515.912	Positive charged surface: 323.163	Negative charged surface: 192.749	Volume: 288
Hydrophobic surface: 409.155	Hydrophilic surface: 106.757

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

MMs02098904
KEYORGANICS-ZINC01389935