MMsINC Database Search


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MMsINC code: MMs00401895

Type: Neutral
Formula: C₂₁H₂₀O₃S

SMILES:

s1cccc1\C=C\C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccccc1

InChI:

InChI=1/C21H20O3S/c1-2-24-21(23)20-18(16-7-4-3-5-8-16)13-15(14-19(20)22)10-11-17-9-6-12-25-17/h3-12,14,18,20H,2,13H2,1H3/b11-10+/t18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3042 kcal/mol

Physical Properties
Molecular Weight: 352.454 g/mol	logS: -5.05769	SlogP: 4.6236	Reactive groups: 1

Topological Properties
Globularity: 0.143006	Sterimol/B1: 2.5192	Sterimol/B2: 5.01512	Sterimol/B3: 5.74201
Sterimol/B4: 6.55412	Sterimol/L: 16.8053

Surface and Volume Properties
Accessible surface: 595.116	Positive charged surface: 314.388	Negative charged surface: 280.728	Volume: 342
Hydrophobic surface: 507.506	Hydrophilic surface: 87.61

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

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: no related molecules available.