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MMsINC code: MMs01369203

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C18H20N2O5S/c1-2-17(21)14-5-7-15(8-6-14)25-12-18(22)20-11-13-3-9-16(10-4-13)26(19,23)24/h3-10H,2,11-12H2,1H3,(H,20,22)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7899 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.11638	SlogP: 1.8883	Reactive groups: 0

Topological Properties
Globularity: 0.0219069	Sterimol/B1: 2.56633	Sterimol/B2: 3.61688	Sterimol/B3: 3.61868
Sterimol/B4: 6.85924	Sterimol/L: 21.8075

Surface and Volume Properties
Accessible surface: 661.147	Positive charged surface: 382.431	Negative charged surface: 278.716	Volume: 338.125
Hydrophobic surface: 413.436	Hydrophilic surface: 247.711

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01369204
ENAMINE-ZINC03319339