MMsINC Database Search


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MMsINC code: MMs00560006

Type: Neutral
Formula: C₁₁H₁₇N₃O₆S

SMILES:

S(=O)(=O)(NC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)C

InChI:

InChI=1/C11H17N3O6S/c1-6-4-14(11(17)12-10(6)16)9-3-7(8(5-15)20-9)13-21(2,18)19/h4,7-9,13,15H,3,5H2,1-2H3,(H,12,16,17)/t7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.25942 kcal/mol

Physical Properties
Molecular Weight: 319.338 g/mol	logS: -0.30391	SlogP: -1.5329	Reactive groups: 0

Topological Properties
Globularity: 0.134121	Sterimol/B1: 2.54054	Sterimol/B2: 4.49383	Sterimol/B3: 4.95956
Sterimol/B4: 6.64486	Sterimol/L: 13.8863

Surface and Volume Properties
Accessible surface: 510.43	Positive charged surface: 304.572	Negative charged surface: 205.858	Volume: 263.125
Hydrophobic surface: 262.744	Hydrophilic surface: 247.686

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.