MMsINC Database Search


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MMsINC code: MMs00444001

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S₂

SMILES:

s1c(C)c(S(=O)(=O)Nc2ccc(cc2)C(OCC)=O)cc1C(=O)NCC

InChI:

InChI=1/C17H20N2O5S2/c1-4-18-16(20)14-10-15(11(3)25-14)26(22,23)19-13-8-6-12(7-9-13)17(21)24-5-2/h6-10,19H,4-5H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.248 kcal/mol

Physical Properties
Molecular Weight: 396.488 g/mol	logS: -4.34906	SlogP: 2.78372	Reactive groups: 0

Topological Properties
Globularity: 0.117209	Sterimol/B1: 2.51617	Sterimol/B2: 3.28596	Sterimol/B3: 5.2865
Sterimol/B4: 10.226	Sterimol/L: 15.7761

Surface and Volume Properties
Accessible surface: 648.256	Positive charged surface: 376.165	Negative charged surface: 272.091	Volume: 346.875
Hydrophobic surface: 445.6	Hydrophilic surface: 202.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.