MMsINC Database Search


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MMsINC code: MMs00763207

Type: Neutral
Formula: C₁₂H₁₁N₂S+

SMILES:

s1c2c([n+]3c1nc(cc3C)C)cccc2

InChI:

InChI=1/C12H11N2S/c1-8-7-9(2)14-10-5-3-4-6-11(10)15-12(14)13-8/h3-7H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5175 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -4.13047	SlogP: 2.65184	Reactive groups: 0

Topological Properties
Globularity: 0.0144193	Sterimol/B1: 2.45216	Sterimol/B2: 2.51278	Sterimol/B3: 4.15141
Sterimol/B4: 5.1973	Sterimol/L: 12.8695

Surface and Volume Properties
Accessible surface: 403.112	Positive charged surface: 220.61	Negative charged surface: 182.502	Volume: 206
Hydrophobic surface: 367.149	Hydrophilic surface: 35.963

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.