MMsINC Database Search


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MMsINC code: MMs02436664

Type: Neutral
Formula: C₁₁H₂₁N₃O₇S

SMILES:

S(C)C1OC(C(NC(=O)N(N=O)C)C(O)C)C(O)C(O)C1O

InChI:

InChI=1/C11H21N3O7S/c1-4(15)5(12-11(19)14(2)13-20)9-7(17)6(16)8(18)10(21-9)22-3/h4-10,15-18H,1-3H3,(H,12,19)/t4-,5+,6-,7+,8-,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4985 kcal/mol

Physical Properties
Molecular Weight: 339.369 g/mol	logS: -0.71882	SlogP: -1.7708	Reactive groups: 0

Topological Properties
Globularity: 0.10405	Sterimol/B1: 2.559	Sterimol/B2: 2.96005	Sterimol/B3: 3.95483
Sterimol/B4: 8.19983	Sterimol/L: 14.0237

Surface and Volume Properties
Accessible surface: 531.561	Positive charged surface: 337.838	Negative charged surface: 193.724	Volume: 284
Hydrophobic surface: 314.089	Hydrophilic surface: 217.472

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.