MMsINC Database Search


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MMsINC code: MMs02375875

Type: Neutral
Formula: C₁₂H₁₃N₂S+

SMILES:

S(C)c1[n+](cc(cn1)C)-c1ccccc1

InChI:

InChI=1/C12H13N2S/c1-10-8-13-12(15-2)14(9-10)11-6-4-3-5-7-11/h3-9H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3643 kcal/mol

Physical Properties
Molecular Weight: 217.316 g/mol	logS: -3.76483	SlogP: 2.38862	Reactive groups: 0

Topological Properties
Globularity: 0.0834692	Sterimol/B1: 2.38101	Sterimol/B2: 2.71881	Sterimol/B3: 3.21592
Sterimol/B4: 8.38385	Sterimol/L: 12.2011

Surface and Volume Properties
Accessible surface: 430.339	Positive charged surface: 276.142	Negative charged surface: 154.197	Volume: 216.75
Hydrophobic surface: 384.488	Hydrophilic surface: 45.851

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.