MMsINC Database Search


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MMsINC code: MMs00822387

Type: Neutral
Formula: C₁₁H₁₁N₂O₂S+

SMILES:

s1c(C=O)c(-[n+]2cc(ccc2)CC)nc1O

InChI:

InChI=1/C11H10N2O2S/c1-2-8-4-3-5-13(6-8)10-9(7-14)16-11(15)12-10/h3-7H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.048 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -2.07562	SlogP: 1.50027	Reactive groups: 1

Topological Properties
Globularity: 0.0650073	Sterimol/B1: 2.50526	Sterimol/B2: 3.42026	Sterimol/B3: 3.4916
Sterimol/B4: 6.05327	Sterimol/L: 12.3529

Surface and Volume Properties
Accessible surface: 432.215	Positive charged surface: 251.963	Negative charged surface: 180.251	Volume: 211.25
Hydrophobic surface: 245.968	Hydrophilic surface: 186.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.