MMsINC Database Search


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MMsINC code: MMs02557509

Type: Neutral
Formula: C₂₀H₁₈N₄O₅S

SMILES:

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

InChI:

InChI=1/C20H18N4O5S/c1-13-11-12-21-20(22-13)24-30(27,28)17-9-7-16(8-10-17)23-18(25)14-3-5-15(6-4-14)19(26)29-2/h3-12H,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)=48.6107 kcal/mol

Physical Properties
Molecular Weight: 426.453 g/mol	logS: -5.21643	SlogP: 2.62472	Reactive groups: 0

Topological Properties
Globularity: 0.0389915	Sterimol/B1: 2.42195	Sterimol/B2: 2.49341	Sterimol/B3: 5.59612
Sterimol/B4: 8.72032	Sterimol/L: 20.4403

Surface and Volume Properties
Accessible surface: 687.659	Positive charged surface: 410.988	Negative charged surface: 276.671	Volume: 371.875
Hydrophobic surface: 503.305	Hydrophilic surface: 184.354

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.