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MMsINC code: MMs00211829

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H20N4O4S/c1-14-11-12-21-20(22-14)24-29(26,27)18-9-5-16(6-10-18)23-19(25)13-15-3-7-17(28-2)8-4-15/h3-12H,13H2,1-2H3,(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)=47.5004 kcal/mol

Physical Properties
Molecular Weight: 412.47 g/mol	logS: -4.94655	SlogP: 2.77559	Reactive groups: 0

Topological Properties
Globularity: 0.073016	Sterimol/B1: 2.16	Sterimol/B2: 4.35331	Sterimol/B3: 5.11585
Sterimol/B4: 7.46506	Sterimol/L: 20.8065

Surface and Volume Properties
Accessible surface: 682.111	Positive charged surface: 435.354	Negative charged surface: 246.757	Volume: 370.375
Hydrophobic surface: 525.636	Hydrophilic surface: 156.475

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.