MMsINC Database Search


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MMsINC code: MMs02388743

Type: Neutral
Formula: C₁₄H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N\N=C/c1c(O)c(ncc1CO)C)c1ccccc1

InChI:

InChI=1/C14H15N3O4S/c1-10-14(19)13(11(9-18)7-15-10)8-16-17-22(20,21)12-5-3-2-4-6-12/h2-8,17-19H,9H2,1H3/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.221 kcal/mol

Physical Properties
Molecular Weight: 321.357 g/mol	logS: -1.97696	SlogP: 1.16672	Reactive groups: 0

Topological Properties
Globularity: 0.0816449	Sterimol/B1: 1.99917	Sterimol/B2: 2.99402	Sterimol/B3: 4.76564
Sterimol/B4: 7.85041	Sterimol/L: 14.4373

Surface and Volume Properties
Accessible surface: 528.091	Positive charged surface: 316.514	Negative charged surface: 211.578	Volume: 280.125
Hydrophobic surface: 354.203	Hydrophilic surface: 173.888

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

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Ions/Tautomers related molecules: no related molecules available.