MMsINC Database Search


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MMsINC code: MMs01773727

Type: Neutral
Formula: C₁₇H₂₂N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(OCCCC)=O)cc1

InChI:

InChI=1/C17H22N4O4S/c1-4-5-10-25-17(22)20-14-6-8-15(9-7-14)26(23,24)21-16-18-12(2)11-13(3)19-16/h6-9,11H,4-5,10H2,1-3H3,(H,20,22)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.34772 kcal/mol

Physical Properties
Molecular Weight: 378.453 g/mol	logS: -4.50121	SlogP: 3.24284	Reactive groups: 0

Topological Properties
Globularity: 0.0412137	Sterimol/B1: 3.45283	Sterimol/B2: 3.55082	Sterimol/B3: 4.54491
Sterimol/B4: 7.03847	Sterimol/L: 20.0053

Surface and Volume Properties
Accessible surface: 653.281	Positive charged surface: 417.913	Negative charged surface: 235.368	Volume: 340
Hydrophobic surface: 459.48	Hydrophilic surface: 193.801

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.