MMsINC Database Search


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MMsINC code: MMs00210304

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S₂

SMILES:

S(C)c1cc(OC)c(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C20H20N4O4S2/c1-13-10-11-21-20(22-13)24-30(26,27)16-7-4-14(5-8-16)23-19(25)17-9-6-15(29-3)12-18(17)28-2/h4-12H,1-3H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.855 kcal/mol

Physical Properties
Molecular Weight: 444.536 g/mol	logS: -5.90648	SlogP: 3.56862	Reactive groups: 0

Topological Properties
Globularity: 0.0498621	Sterimol/B1: 2.45	Sterimol/B2: 3.1912	Sterimol/B3: 5.8561
Sterimol/B4: 8.51105	Sterimol/L: 19.6604

Surface and Volume Properties
Accessible surface: 703.5	Positive charged surface: 416.71	Negative charged surface: 286.79	Volume: 387
Hydrophobic surface: 520.46	Hydrophilic surface: 183.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.