MMsINC Database Search


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MMsINC code: MMs00865612

Type: Neutral
Formula: C₂₃H₂₂O₂S

SMILES:

s1cccc1C=1Oc2c(cccc2)C(C=1C(O)CC)c1ccccc1C

InChI:

InChI=1/C23H22O2S/c1-3-18(24)22-21(16-10-5-4-9-15(16)2)17-11-6-7-12-19(17)25-23(22)20-13-8-14-26-20/h4-14,18,21,24H,3H2,1-2H3/t18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6514 kcal/mol

Physical Properties
Molecular Weight: 362.493 g/mol	logS: -6.53769	SlogP: 5.76302	Reactive groups: 0

Topological Properties
Globularity: 0.372588	Sterimol/B1: 2.29759	Sterimol/B2: 2.52671	Sterimol/B3: 7.32114
Sterimol/B4: 9.34838	Sterimol/L: 13.2189

Surface and Volume Properties
Accessible surface: 592.556	Positive charged surface: 324.965	Negative charged surface: 267.591	Volume: 356.625
Hydrophobic surface: 550.428	Hydrophilic surface: 42.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.