MMsINC Database Search


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MMsINC code: MMs01839090

Type: Neutral
Formula: C₂₀H₂₂N₄OS₂

SMILES:

s1cccc1Cc1nnc(SCC(=O)Nc2ccccc2CC)n1CC=C

InChI:

InChI=1/C20H22N4OS2/c1-3-11-24-18(13-16-9-7-12-26-16)22-23-20(24)27-14-19(25)21-17-10-6-5-8-15(17)4-2/h3,5-10,12H,1,4,11,13-14H2,2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7294 kcal/mol

Physical Properties
Molecular Weight: 398.555 g/mol	logS: -6.1103	SlogP: 4.67594	Reactive groups: 0

Topological Properties
Globularity: 0.0501861	Sterimol/B1: 2.43211	Sterimol/B2: 3.21339	Sterimol/B3: 5.64221
Sterimol/B4: 8.05824	Sterimol/L: 18.3299

Surface and Volume Properties
Accessible surface: 682.352	Positive charged surface: 366.232	Negative charged surface: 316.12	Volume: 380.625
Hydrophobic surface: 504.431	Hydrophilic surface: 177.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.