MMsINC Database Search


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MMsINC code: MMs00042992

Type: Neutral
Formula: C₉H₁₁NO₂S

SMILES:

S=C(N)COc1ccc(OC)cc1

InChI:

InChI=1/C9H11NO2S/c1-11-7-2-4-8(5-3-7)12-6-9(10)13/h2-5H,6H2,1H3,(H2,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1568 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: -2.81759	SlogP: 1.3601	Reactive groups: 0

Topological Properties
Globularity: 0.0128265	Sterimol/B1: 2.14114	Sterimol/B2: 2.37462	Sterimol/B3: 2.37773
Sterimol/B4: 5.36467	Sterimol/L: 13.9661

Surface and Volume Properties
Accessible surface: 408.589	Positive charged surface: 256.854	Negative charged surface: 151.735	Volume: 183.625
Hydrophobic surface: 259.184	Hydrophilic surface: 149.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.