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MMsINC code: MMs02202344

Type: Neutral
Formula: C₁₈H₂₀N₂O₇S

SMILES:

S(=O)(=O)(N(CCO)CCO)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C18H20N2O7S/c21-9-7-20(8-10-22)28(26,27)16-6-2-3-13(12-16)17(23)19-15-5-1-4-14(11-15)18(24)25/h1-6,11-12,21-22H,7-10H2,(H,19,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7401 kcal/mol

Physical Properties
Molecular Weight: 408.431 g/mol	logS: -2.83275	SlogP: 0.6124	Reactive groups: 0

Topological Properties
Globularity: 0.0637814	Sterimol/B1: 4.12771	Sterimol/B2: 4.86024	Sterimol/B3: 4.86637
Sterimol/B4: 6.4056	Sterimol/L: 16.7461

Surface and Volume Properties
Accessible surface: 635.603	Positive charged surface: 393.833	Negative charged surface: 241.77	Volume: 351.375
Hydrophobic surface: 366.802	Hydrophilic surface: 268.801

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs02202345
NANOSIN-ZINC02864776