MMsINC Database Search


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MMsINC code: MMs03130738

Type: Neutral
Formula: C₁₀H₁₄N₂O₅S

SMILES:

S=C1NC(=O)C(=CN1C1OC(CO)C(O)C1O)C

InChI:

InChI=1/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/t5-,6+,7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0771 kcal/mol

Physical Properties
Molecular Weight: 274.297 g/mol	logS: -1.3605	SlogP: -1.9541	Reactive groups: 0

Topological Properties
Globularity: 0.118894	Sterimol/B1: 2.17342	Sterimol/B2: 2.87898	Sterimol/B3: 3.87056
Sterimol/B4: 8.0043	Sterimol/L: 11.5458

Surface and Volume Properties
Accessible surface: 444.042	Positive charged surface: 276.853	Negative charged surface: 167.189	Volume: 224.25
Hydrophobic surface: 178.163	Hydrophilic surface: 265.879

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.