MMsINC Database Search


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MMsINC code: MMs00117716

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(=O)(=O)(NCc1ccc(OC)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H17NO3S/c1-22-17-9-6-14(7-10-17)13-19-23(20,21)18-11-8-15-4-2-3-5-16(15)12-18/h2-12,19H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2553 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -4.91902	SlogP: 3.5933	Reactive groups: 0

Topological Properties
Globularity: 0.0822715	Sterimol/B1: 3.72064	Sterimol/B2: 3.90489	Sterimol/B3: 4.35625
Sterimol/B4: 6.10847	Sterimol/L: 18.0488

Surface and Volume Properties
Accessible surface: 576.871	Positive charged surface: 321.738	Negative charged surface: 244.721	Volume: 304
Hydrophobic surface: 482.347	Hydrophilic surface: 94.524

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.