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CHEMDIV-ZINC06720838

MMsINC code: MMs01000360

Type: Ionized
Formula: C₂₃H₁₈NO₄S-

SMILES:

S(CC(=O)Nc1ccccc1C(=O)[O-])C1c2cc(ccc2Oc2c1cccc2)C

InChI:

InChI=1/C23H19NO4S/c1-14-10-11-20-17(12-14)22(16-7-3-5-9-19(16)28-20)29-13-21(25)24-18-8-4-2-6-15(18)23(26)27/h2-12,22H,13H2,1H3,(H,24,25)(H,26,27)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1029 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -7.36737	SlogP: 4.02102	Reactive groups: 0

Topological Properties
Globularity: 0.0446671	Sterimol/B1: 2.1757	Sterimol/B2: 2.59148	Sterimol/B3: 3.87086
Sterimol/B4: 10.7931	Sterimol/L: 17.5641

Surface and Volume Properties
Accessible surface: 657.475	Positive charged surface: 334.788	Negative charged surface: 322.686	Volume: 372.875
Hydrophobic surface: 526.376	Hydrophilic surface: 131.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01000359
CHEMDIV-ZINC06720838