MMsINC Database Search


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MMsINC code: MMs00223935

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S₂

SMILES:

s1c2ncnc(SCC(=O)Nc3cc(OC)c(NC(=O)CC)cc3)c2c(C)c1C

InChI:

InChI=1/C20H22N4O3S2/c1-5-16(25)24-14-7-6-13(8-15(14)27-4)23-17(26)9-28-19-18-11(2)12(3)29-20(18)22-10-21-19/h6-8,10H,5,9H2,1-4H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.324 kcal/mol

Physical Properties
Molecular Weight: 430.553 g/mol	logS: -6.81722	SlogP: 4.39604	Reactive groups: 0

Topological Properties
Globularity: 0.0224655	Sterimol/B1: 2.32252	Sterimol/B2: 2.51086	Sterimol/B3: 4.17101
Sterimol/B4: 8.68698	Sterimol/L: 21.1181

Surface and Volume Properties
Accessible surface: 723.34	Positive charged surface: 482.01	Negative charged surface: 236.037	Volume: 386.75
Hydrophobic surface: 521.996	Hydrophilic surface: 201.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.