MMsINC Database Search


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MMsINC code: MMs03303211

Type: Neutral
Formula: C₁₁H₁₇N₃O₇S

SMILES:

S(=O)(=O)(CC)c1n(cnc1C(=O)N)C1OC(CO)C(O)C1O

InChI:

InChI=1/C11H17N3O7S/c1-2-22(19,20)11-6(9(12)18)13-4-14(11)10-8(17)7(16)5(3-15)21-10/h4-5,7-8,10,15-17H,2-3H2,1H3,(H2,12,18)/t5-,7+,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.697 kcal/mol

Physical Properties
Molecular Weight: 335.337 g/mol	logS: -0.6319	SlogP: -2.5174	Reactive groups: 0

Topological Properties
Globularity: 0.139818	Sterimol/B1: 2.29499	Sterimol/B2: 3.04007	Sterimol/B3: 5.02094
Sterimol/B4: 8.23633	Sterimol/L: 12.8988

Surface and Volume Properties
Accessible surface: 499.206	Positive charged surface: 349.755	Negative charged surface: 149.451	Volume: 265.375
Hydrophobic surface: 201.524	Hydrophilic surface: 297.682

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.