MMsINC Database Search


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MMsINC code: MMs00105198

Type: Neutral
Formula: C₁₄H₁₂NOS+

SMILES:

s1c2c(nc1-c1cc([o+]c(c1)C)C)cccc2

InChI:

InChI=1/C14H12NOS/c1-9-7-11(8-10(2)16-9)14-15-12-5-3-4-6-13(12)17-14/h3-8H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7043 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -5.25533	SlogP: 4.45424	Reactive groups: 0

Topological Properties
Globularity: 0.00818065	Sterimol/B1: 2.32725	Sterimol/B2: 2.51207	Sterimol/B3: 2.51247
Sterimol/B4: 6.86612	Sterimol/L: 14.3122

Surface and Volume Properties
Accessible surface: 472.04	Positive charged surface: 274.075	Negative charged surface: 197.966	Volume: 234.5
Hydrophobic surface: 444.843	Hydrophilic surface: 27.197

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.