MMsINC Database Search


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MMsINC code: MMs02557139

Type: Neutral
Formula: C₂₀H₂₀N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C20H20N4O5S/c1-3-29-16-8-4-14(5-9-16)20(25)23-15-6-10-17(11-7-15)30(26,27)24-18-12-19(28-2)22-13-21-18/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)=53.4178 kcal/mol

Physical Properties
Molecular Weight: 428.469 g/mol	logS: -4.97006	SlogP: 2.937	Reactive groups: 0

Topological Properties
Globularity: 0.0294054	Sterimol/B1: 3.18589	Sterimol/B2: 3.80243	Sterimol/B3: 3.81787
Sterimol/B4: 7.91022	Sterimol/L: 20.6611

Surface and Volume Properties
Accessible surface: 699.694	Positive charged surface: 441.933	Negative charged surface: 257.761	Volume: 376
Hydrophobic surface: 489.884	Hydrophilic surface: 209.81

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.