MMsINC Database Search


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MMsINC code: MMs00836034

Type: Neutral
Formula: C₁₅H₁₃NO₂S

SMILES:

S1CC(=O)N(C1c1ccccc1)c1ccc(O)cc1

InChI:

InChI=1/C15H13NO2S/c17-13-8-6-12(7-9-13)16-14(18)10-19-15(16)11-4-2-1-3-5-11/h1-9,15,17H,10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8465 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -3.90838	SlogP: 3.2663	Reactive groups: 0

Topological Properties
Globularity: 0.291108	Sterimol/B1: 2.47739	Sterimol/B2: 3.17463	Sterimol/B3: 4.51007
Sterimol/B4: 8.63196	Sterimol/L: 11.4175

Surface and Volume Properties
Accessible surface: 466.634	Positive charged surface: 263.42	Negative charged surface: 203.214	Volume: 251.375
Hydrophobic surface: 339.996	Hydrophilic surface: 126.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.