MMsINC Database Search


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MMsINC code: MMs00146460

Type: Neutral
Formula: C₂₃H₂₁NO₂S

SMILES:

S=C(N1CCCCC1)c1cc(OC(=O)c2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C23H21NO2S/c25-23(21-13-7-9-17-8-2-3-12-20(17)21)26-19-11-6-10-18(16-19)22(27)24-14-4-1-5-15-24/h2-3,6-13,16H,1,4-5,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.04 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -7.64301	SlogP: 5.2204	Reactive groups: 0

Topological Properties
Globularity: 0.0850934	Sterimol/B1: 2.50771	Sterimol/B2: 4.35378	Sterimol/B3: 4.97984
Sterimol/B4: 7.47667	Sterimol/L: 17.2125

Surface and Volume Properties
Accessible surface: 643.721	Positive charged surface: 368.878	Negative charged surface: 263.439	Volume: 364
Hydrophobic surface: 563.443	Hydrophilic surface: 80.278

Pharmacophoric Properties
Hydrogen bond donors: 0	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.