MMsINC Database Search


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MMsINC code: MMs02555224

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C17H19NO3S/c1-14-6-2-3-7-17(14)21-15-8-10-16(11-9-15)22(19,20)18-12-4-5-13-18/h2-3,6-11H,4-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6843 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.794	SlogP: 3.57182	Reactive groups: 0

Topological Properties
Globularity: 0.0691519	Sterimol/B1: 1.969	Sterimol/B2: 3.5674	Sterimol/B3: 3.70804
Sterimol/B4: 6.82824	Sterimol/L: 16.469

Surface and Volume Properties
Accessible surface: 561.227	Positive charged surface: 347.194	Negative charged surface: 214.033	Volume: 300.75
Hydrophobic surface: 502.394	Hydrophilic surface: 58.833

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.