MMsINC Database Search


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MMsINC code: MMs03843956

Type: Neutral
Formula: C₉H₁₂N₂O₄S₂

SMILES:

SC1C(S)C(OC1CO)N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H12N2O4S2/c12-3-4-6(16)7(17)8(15-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12,16-17H,3H2,(H,10,13,14)/t4-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6575 kcal/mol

Physical Properties
Molecular Weight: 276.337 g/mol	logS: -2.25365	SlogP: -0.6341	Reactive groups: 1

Topological Properties
Globularity: 0.0990207	Sterimol/B1: 2.51099	Sterimol/B2: 3.65252	Sterimol/B3: 3.84218
Sterimol/B4: 7.0594	Sterimol/L: 12.3751

Surface and Volume Properties
Accessible surface: 436.481	Positive charged surface: 245.093	Negative charged surface: 191.388	Volume: 220.25
Hydrophobic surface: 188.469	Hydrophilic surface: 248.012

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.