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MMsINC code: MMs01325492

Type: Neutral
Formula: C₁₂H₁₁N₂S+

SMILES:

s1cccc1Cc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C12H10N2S/c1-2-6-11-10(5-1)13-12(14-11)8-9-4-3-7-15-9/h1-7H,8H2,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9042 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -3.22161	SlogP: 2.63427	Reactive groups: 0

Topological Properties
Globularity: 0.0832752	Sterimol/B1: 3.42314	Sterimol/B2: 3.71591	Sterimol/B3: 3.93444
Sterimol/B4: 4.08397	Sterimol/L: 13.3904

Surface and Volume Properties
Accessible surface: 428.019	Positive charged surface: 248.025	Negative charged surface: 179.994	Volume: 209.875
Hydrophobic surface: 366.511	Hydrophilic surface: 61.508

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

MMs01325493
ENAMINE-ZINC03242208