MMsINC Database Search


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MMsINC code: MMs00322104

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C16H19NO3S/c1-13-12-15(8-9-16(13)20-2)21(18,19)17-11-10-14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7478 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.26308	SlogP: 2.52459	Reactive groups: 0

Topological Properties
Globularity: 0.109497	Sterimol/B1: 2.22595	Sterimol/B2: 4.86946	Sterimol/B3: 5.81609
Sterimol/B4: 5.87421	Sterimol/L: 14.6706

Surface and Volume Properties
Accessible surface: 564.307	Positive charged surface: 345.779	Negative charged surface: 218.528	Volume: 290.25
Hydrophobic surface: 477.587	Hydrophilic surface: 86.72

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.