MMsINC Database Search


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MMsINC code: MMs00105196

Type: Neutral
Formula: C₁₁H₁₃N₂S+

SMILES:

s1ccnc1-[n+]1c(cc(cc1C)C)C

InChI:

InChI=1/C11H13N2S/c1-8-6-9(2)13(10(3)7-8)11-12-4-5-14-11/h4-7H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3017 kcal/mol

Physical Properties
Molecular Weight: 205.305 g/mol	logS: -2.39229	SlogP: 2.34506	Reactive groups: 0

Topological Properties
Globularity: 0.0506827	Sterimol/B1: 2.69807	Sterimol/B2: 3.45436	Sterimol/B3: 4.66854
Sterimol/B4: 4.77571	Sterimol/L: 12.5259

Surface and Volume Properties
Accessible surface: 405.33	Positive charged surface: 245.76	Negative charged surface: 159.57	Volume: 203.75
Hydrophobic surface: 385.68	Hydrophilic surface: 19.65

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.