MMsINC Database Search


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MMsINC code: MMs00444856

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N(C)c2ccc(OC)cc2)cc1C(=O)NCCOC

InChI:

InChI=1/C16H20N2O5S2/c1-18(12-4-6-13(23-3)7-5-12)25(20,21)14-10-15(24-11-14)16(19)17-8-9-22-2/h4-7,10-11H,8-9H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5684 kcal/mol

Physical Properties
Molecular Weight: 384.477 g/mol	logS: -3.26812	SlogP: 1.958	Reactive groups: 0

Topological Properties
Globularity: 0.0721028	Sterimol/B1: 2.5774	Sterimol/B2: 3.27304	Sterimol/B3: 5.17013
Sterimol/B4: 9.67295	Sterimol/L: 16.777

Surface and Volume Properties
Accessible surface: 631.412	Positive charged surface: 414.708	Negative charged surface: 216.704	Volume: 335
Hydrophobic surface: 513.05	Hydrophilic surface: 118.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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.