MMsINC Database Search


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MMsINC code: MMs01806551

Type: Neutral
Formula: C₂₀H₂₄N₄OS₂

SMILES:

s1cccc1Cc1nnc(SCC(=O)Nc2c(cc(cc2C)C)C)n1CC

InChI:

InChI=1/C20H24N4OS2/c1-5-24-17(11-16-7-6-8-26-16)22-23-20(24)27-12-18(25)21-19-14(3)9-13(2)10-15(19)4/h6-10H,5,11-12H2,1-4H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6735 kcal/mol

Physical Properties
Molecular Weight: 400.571 g/mol	logS: -6.06045	SlogP: 4.87273	Reactive groups: 0

Topological Properties
Globularity: 0.0757717	Sterimol/B1: 2.43532	Sterimol/B2: 2.54077	Sterimol/B3: 6.8543
Sterimol/B4: 6.92168	Sterimol/L: 19.764

Surface and Volume Properties
Accessible surface: 689.525	Positive charged surface: 396.358	Negative charged surface: 293.167	Volume: 385.75
Hydrophobic surface: 563.261	Hydrophilic surface: 126.264

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.