MMsINC Database Search


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MMsINC code: MMs02796665

Type: Ionized
Formula: C₂₂H₁₇O₃S-

SMILES:

S(C(CC(=O)c1ccccc1)c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H18O3S/c23-19(16-9-3-1-4-10-16)15-21(17-11-5-2-6-12-17)26-20-14-8-7-13-18(20)22(24)25/h1-14,21H,15H2,(H,24,25)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6653 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -6.3852	SlogP: 4.252	Reactive groups: 0

Topological Properties
Globularity: 0.148625	Sterimol/B1: 2.33521	Sterimol/B2: 3.88565	Sterimol/B3: 5.32457
Sterimol/B4: 7.84721	Sterimol/L: 16.3688

Surface and Volume Properties
Accessible surface: 607.146	Positive charged surface: 300.303	Negative charged surface: 306.844	Volume: 349.375
Hydrophobic surface: 490.599	Hydrophilic surface: 116.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02796664
PUBCHEM-ZINC01323655