MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02368812

Type: Neutral
Formula: C₁₇H₂₁N₅O₅S

SMILES:

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

InChI:

InChI=1/C17H21N5O5S/c1-4-27-15(23)10-18-17(24)21-13-5-7-14(8-6-13)28(25,26)22-16-19-11(2)9-12(3)20-16/h5-9H,4,10H2,1-3H3,(H2,18,21,24)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.81433 kcal/mol

Physical Properties
Molecular Weight: 407.451 g/mol	logS: -3.95679	SlogP: 1.57884	Reactive groups: 1

Topological Properties
Globularity: 0.0367412	Sterimol/B1: 3.87193	Sterimol/B2: 4.30341	Sterimol/B3: 4.46626
Sterimol/B4: 6.14103	Sterimol/L: 22.0672

Surface and Volume Properties
Accessible surface: 686.474	Positive charged surface: 430.132	Negative charged surface: 256.342	Volume: 356.375
Hydrophobic surface: 437.069	Hydrophilic surface: 249.405

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.