MMsINC Database Search


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MMsINC code: MMs00948369

Type: Neutral
Formula: C₂₀H₂₄N₄O₃S₂

SMILES:

s1c2ncnc(Nc3cc(OC)ccc3)c2c(S(=O)(=O)N2CCC(CC2)C)c1C

InChI:

InChI=1/C20H24N4O3S2/c1-13-7-9-24(10-8-13)29(25,26)18-14(2)28-20-17(18)19(21-12-22-20)23-15-5-4-6-16(11-15)27-3/h4-6,11-13H,7-10H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.721 kcal/mol

Physical Properties
Molecular Weight: 432.569 g/mol	logS: -6.03095	SlogP: 4.17252	Reactive groups: 0

Topological Properties
Globularity: 0.162182	Sterimol/B1: 3.00892	Sterimol/B2: 3.59773	Sterimol/B3: 6.55585
Sterimol/B4: 7.33051	Sterimol/L: 14.7168

Surface and Volume Properties
Accessible surface: 628.394	Positive charged surface: 410.688	Negative charged surface: 215.199	Volume: 384.25
Hydrophobic surface: 496.945	Hydrophilic surface: 131.449

Pharmacophoric Properties
Hydrogen bond donors: 1	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.