MMsINC Database Search


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MMsINC code: MMs00306421

Type: Neutral
Formula: C₁₉H₂₂N₄O₅S

SMILES:

S(CC(=O)c1cccc(NC(=O)CC)c1OC)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C19H22N4O5S/c1-4-15(25)22-13-8-6-7-11(16(13)27-3)14(24)10-29-19-21-9-12(17(20)23-19)18(26)28-5-2/h6-9H,4-5,10H2,1-3H3,(H,22,25)(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3701 kcal/mol

Physical Properties
Molecular Weight: 418.474 g/mol	logS: -5.21281	SlogP: 2.5676	Reactive groups: 0

Topological Properties
Globularity: 0.0106796	Sterimol/B1: 2.51677	Sterimol/B2: 3.38283	Sterimol/B3: 3.63814
Sterimol/B4: 6.79099	Sterimol/L: 22.2942

Surface and Volume Properties
Accessible surface: 716.843	Positive charged surface: 503.936	Negative charged surface: 212.907	Volume: 378.5
Hydrophobic surface: 447.403	Hydrophilic surface: 269.44

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.