MMsINC Database Search


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MMsINC code: MMs00168829

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S₂

SMILES:

s1c2c(CCC2)c(C(=O)Nc2ccc(OC)cc2)c1NCc1sccc1

InChI:

InChI=1/C20H20N2O2S2/c1-24-14-9-7-13(8-10-14)22-19(23)18-16-5-2-6-17(16)26-20(18)21-12-15-4-3-11-25-15/h3-4,7-11,21H,2,5-6,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.664 kcal/mol

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -5.31488	SlogP: 5.43764	Reactive groups: 0

Topological Properties
Globularity: 0.0764231	Sterimol/B1: 2.47278	Sterimol/B2: 3.62755	Sterimol/B3: 4.80618
Sterimol/B4: 9.56262	Sterimol/L: 16.4033

Surface and Volume Properties
Accessible surface: 663.93	Positive charged surface: 406.586	Negative charged surface: 257.344	Volume: 355.875
Hydrophobic surface: 608.789	Hydrophilic surface: 55.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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.