MMsINC Database Search


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MMsINC code: MMs00443535

Type: Neutral
Formula: C₁₆H₁₉NO₄S₂

SMILES:

s1c(C)c(S(=O)(=O)N(C)C)cc1C(Oc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C16H19NO4S2/c1-10-6-7-13(8-11(10)2)21-16(18)14-9-15(12(3)22-14)23(19,20)17(4)5/h6-9H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3935 kcal/mol

Physical Properties
Molecular Weight: 353.463 g/mol	logS: -4.4804	SlogP: 3.14286	Reactive groups: 0

Topological Properties
Globularity: 0.0611911	Sterimol/B1: 3.52486	Sterimol/B2: 3.68078	Sterimol/B3: 4.33396
Sterimol/B4: 4.62417	Sterimol/L: 17.9843

Surface and Volume Properties
Accessible surface: 585.027	Positive charged surface: 335.779	Negative charged surface: 249.248	Volume: 317.375
Hydrophobic surface: 495.585	Hydrophilic surface: 89.442

Pharmacophoric Properties
Hydrogen bond donors: 0	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.