MMsINC Database Search


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MMsINC code: MMs01817990

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C20H20N4O4S/c1-3-28-17-8-4-15(5-9-17)19(25)23-16-6-10-18(11-7-16)29(26,27)24-20-21-13-12-14(2)22-20/h4-13H,3H2,1-2H3,(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)=45.0726 kcal/mol

Physical Properties
Molecular Weight: 412.47 g/mol	logS: -5.21229	SlogP: 3.23682	Reactive groups: 0

Topological Properties
Globularity: 0.0387676	Sterimol/B1: 3.58235	Sterimol/B2: 3.96389	Sterimol/B3: 4.19873
Sterimol/B4: 7.38363	Sterimol/L: 20.497

Surface and Volume Properties
Accessible surface: 692.17	Positive charged surface: 410.462	Negative charged surface: 281.708	Volume: 367.5
Hydrophobic surface: 514.408	Hydrophilic surface: 177.762

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.