MMsINC Database Search


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MMsINC code: MMs03024059

Type: Neutral
Formula: C₂₁H₁₆O₂S

SMILES:

s1c2c(ccc(OC)c2)c(c1-c1ccccc1)-c1ccc(O)cc1

InChI:

InChI=1/C21H16O2S/c1-23-17-11-12-18-19(13-17)24-21(15-5-3-2-4-6-15)20(18)14-7-9-16(22)10-8-14/h2-13,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7812 kcal/mol

Physical Properties
Molecular Weight: 332.423 g/mol	logS: -7.3953	SlogP: 5.9495	Reactive groups: 0

Topological Properties
Globularity: 0.0653144	Sterimol/B1: 3.32643	Sterimol/B2: 3.68139	Sterimol/B3: 5.11377
Sterimol/B4: 6.29916	Sterimol/L: 16.2927

Surface and Volume Properties
Accessible surface: 567.816	Positive charged surface: 338.205	Negative charged surface: 225.083	Volume: 321.25
Hydrophobic surface: 505.703	Hydrophilic surface: 62.113

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

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.