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CHEMDIV-ZINC03031807

MMsINC code: MMs00905661

Type: Ionized
Formula: C₁₈H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(CC1Nc2cc(ccc2NC1=O)C(=O)[O-])Cc1ccccc1C

InChI:

InChI=1/C18H18N2O5S/c1-11-4-2-3-5-13(11)9-26(24,25)10-16-17(21)20-14-7-6-12(18(22)23)8-15(14)19-16/h2-8,16,19H,9-10H2,1H3,(H,20,21)(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6511 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -4.11511	SlogP: 0.97252	Reactive groups: 0

Topological Properties
Globularity: 0.0531277	Sterimol/B1: 2.55781	Sterimol/B2: 3.54645	Sterimol/B3: 3.86373
Sterimol/B4: 8.08924	Sterimol/L: 15.9747

Surface and Volume Properties
Accessible surface: 582.734	Positive charged surface: 295.872	Negative charged surface: 286.862	Volume: 329.375
Hydrophobic surface: 375.042	Hydrophilic surface: 207.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00905660
CHEMDIV-ZINC03031807