MMsINC Database Search


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MMsINC code: MMs00504121

Type: Neutral
Formula: C₁₅H₁₃NO₂S

SMILES:

S(Cc1ccc(OC)cc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C15H13NO2S/c1-17-12-8-6-11(7-9-12)10-19-15-16-13-4-2-3-5-14(13)18-15/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6066 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -5.45631	SlogP: 4.3951	Reactive groups: 0

Topological Properties
Globularity: 0.0421444	Sterimol/B1: 2.37938	Sterimol/B2: 3.54176	Sterimol/B3: 3.71281
Sterimol/B4: 4.5169	Sterimol/L: 18.3293

Surface and Volume Properties
Accessible surface: 518.538	Positive charged surface: 309.456	Negative charged surface: 209.081	Volume: 256.625
Hydrophobic surface: 426.565	Hydrophilic surface: 91.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.