MMsINC Database Search


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MMsINC code: MMs01526187

Type: Neutral
Formula: C₁₇H₁₆N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(Oc1ccc(cc1OC)C#N)=O

InChI:

InChI=1/C17H16N2O5S/c1-19(2)25(21,22)14-7-5-13(6-8-14)17(20)24-15-9-4-12(11-18)10-16(15)23-3/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3513 kcal/mol

Physical Properties
Molecular Weight: 360.39 g/mol	logS: -3.81381	SlogP: 2.03638	Reactive groups: 0

Topological Properties
Globularity: 0.0587183	Sterimol/B1: 2.41107	Sterimol/B2: 3.71237	Sterimol/B3: 5.04006
Sterimol/B4: 6.23463	Sterimol/L: 18.6821

Surface and Volume Properties
Accessible surface: 607.362	Positive charged surface: 382.085	Negative charged surface: 225.277	Volume: 320.25
Hydrophobic surface: 440.186	Hydrophilic surface: 167.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.