MMsINC Database Search


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MMsINC code: MMs00977616

Type: Neutral
Formula: C₁₇H₁₈N₄O₅S

SMILES:

S(CC(=O)Nc1ccccc1C(OC)=O)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C17H18N4O5S/c1-3-26-16(24)11-8-19-17(21-14(11)18)27-9-13(22)20-12-7-5-4-6-10(12)15(23)25-2/h4-8H,3,9H2,1-2H3,(H,20,22)(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2822 kcal/mol

Physical Properties
Molecular Weight: 390.42 g/mol	logS: -5.03012	SlogP: 1.7529	Reactive groups: 0

Topological Properties
Globularity: 0.0188518	Sterimol/B1: 2.50166	Sterimol/B2: 3.36895	Sterimol/B3: 4.03099
Sterimol/B4: 8.05605	Sterimol/L: 19.6012

Surface and Volume Properties
Accessible surface: 676.511	Positive charged surface: 472.01	Negative charged surface: 204.5	Volume: 340.875
Hydrophobic surface: 428.035	Hydrophilic surface: 248.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.