MMsINC Database Search


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MMsINC code: MMs00244127

Type: Neutral
Formula: C₂₀H₂₄N₄O₂S₂

SMILES:

s1c(C)c(nc1NC(=O)CSc1ncc(n1CCC)-c1ccc(OC)cc1)C

InChI:

InChI=1/C20H24N4O2S2/c1-5-10-24-17(15-6-8-16(26-4)9-7-15)11-21-20(24)27-12-18(25)23-19-22-13(2)14(3)28-19/h6-9,11H,5,10,12H2,1-4H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0064 kcal/mol

Physical Properties
Molecular Weight: 416.57 g/mol	logS: -6.57537	SlogP: 5.03924	Reactive groups: 0

Topological Properties
Globularity: 0.00961894	Sterimol/B1: 2.09628	Sterimol/B2: 2.56303	Sterimol/B3: 3.29591
Sterimol/B4: 8.25498	Sterimol/L: 23.1461

Surface and Volume Properties
Accessible surface: 710.639	Positive charged surface: 476.509	Negative charged surface: 234.13	Volume: 390.25
Hydrophobic surface: 561.257	Hydrophilic surface: 149.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.