MMsINC Database Search


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MMsINC code: MMs00151850

Type: Neutral
Formula: C₁₇H₂₂N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C17H22N4O5S/c1-17(2,3)15(22)18-11-6-8-12(9-7-11)27(23,24)21-13-10-14(25-4)20-16(19-13)26-5/h6-10H,1-5H3,(H,18,22)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8333 kcal/mol

Physical Properties
Molecular Weight: 394.452 g/mol	logS: -4.08936	SlogP: 2.2792	Reactive groups: 0

Topological Properties
Globularity: 0.0859077	Sterimol/B1: 3.5609	Sterimol/B2: 4.66105	Sterimol/B3: 5.08489
Sterimol/B4: 6.10638	Sterimol/L: 17.6685

Surface and Volume Properties
Accessible surface: 644.427	Positive charged surface: 432.267	Negative charged surface: 212.159	Volume: 352
Hydrophobic surface: 434.108	Hydrophilic surface: 210.319

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.