MMsINC Database Search


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MMsINC code: MMs00084810

Type: Neutral
Formula: C₁₅H₁₇NO₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C15H17NO3S/c1-19-14-7-9-15(10-8-14)20(17,18)16-12-11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9039 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -3.10261	SlogP: 2.21617	Reactive groups: 0

Topological Properties
Globularity: 0.0957396	Sterimol/B1: 2.17736	Sterimol/B2: 3.74215	Sterimol/B3: 3.79958
Sterimol/B4: 8.44353	Sterimol/L: 14.0964

Surface and Volume Properties
Accessible surface: 534.983	Positive charged surface: 319.417	Negative charged surface: 215.566	Volume: 272.875
Hydrophobic surface: 440.698	Hydrophilic surface: 94.285

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.