MMsINC Database Search


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MMsINC code: MMs01228245

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(NC(CCc1ccccc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H21NO3S/c1-14(8-9-15-6-4-3-5-7-15)18-22(19,20)17-12-10-16(21-2)11-13-17/h3-7,10-14,18H,8-9H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8964 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -3.63159	SlogP: 2.99477	Reactive groups: 0

Topological Properties
Globularity: 0.048852	Sterimol/B1: 2.37359	Sterimol/B2: 3.29648	Sterimol/B3: 5.55356
Sterimol/B4: 5.55496	Sterimol/L: 18.488

Surface and Volume Properties
Accessible surface: 570.485	Positive charged surface: 345.303	Negative charged surface: 225.181	Volume: 308.5
Hydrophobic surface: 470.714	Hydrophilic surface: 99.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.