MMsINC Database Search


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MMsINC code: MMs02670536

Type: Neutral
Formula: C₁₀H₁₂NS+

SMILES:

s1cc([n+]2cc(C)c(cc12)C)C

InChI:

InChI=1/C10H12NS/c1-7-4-10-11(5-8(7)2)9(3)6-12-10/h4-6H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5643 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -2.79609	SlogP: 2.41206	Reactive groups: 0

Topological Properties
Globularity: 0.0305251	Sterimol/B1: 2.1933	Sterimol/B2: 2.51226	Sterimol/B3: 4.06511
Sterimol/B4: 4.97886	Sterimol/L: 10.7495

Surface and Volume Properties
Accessible surface: 371.965	Positive charged surface: 214.463	Negative charged surface: 157.502	Volume: 180.625
Hydrophobic surface: 350.233	Hydrophilic surface: 21.732

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.