MMsINC Database Search


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MMsINC code: MMs00218337

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(CC(=O)c1cc(ccc1OC)C)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C17H19N3O4S/c1-4-24-16(22)12-8-19-17(20-15(12)18)25-9-13(21)11-7-10(2)5-6-14(11)23-3/h5-8H,4,9H2,1-3H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.465 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -5.27551	SlogP: 2.52752	Reactive groups: 0

Topological Properties
Globularity: 0.00735506	Sterimol/B1: 2.42268	Sterimol/B2: 2.54321	Sterimol/B3: 2.99905
Sterimol/B4: 8.3379	Sterimol/L: 18.3351

Surface and Volume Properties
Accessible surface: 644.059	Positive charged surface: 453.837	Negative charged surface: 190.221	Volume: 329
Hydrophobic surface: 429.738	Hydrophilic surface: 214.321

Pharmacophoric Properties
Hydrogen bond donors: 1	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.