MMsINC Database Search


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MMsINC code: MMs02268541

Type: Neutral
Formula: C₁₇H₁₇NO₅S₂

SMILES:

S(=O)(=O)(c1ccc(cc1)C)c1ccc(NC(SCCC(O)=O)=O)cc1

InChI:

InChI=1/C17H17NO5S2/c1-12-2-6-14(7-3-12)25(22,23)15-8-4-13(5-9-15)18-17(21)24-11-10-16(19)20/h2-9H,10-11H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9966 kcal/mol

Physical Properties
Molecular Weight: 379.457 g/mol	logS: -4.95104	SlogP: 3.56762	Reactive groups: 0

Topological Properties
Globularity: 0.0534749	Sterimol/B1: 2.47663	Sterimol/B2: 2.51577	Sterimol/B3: 6.16217
Sterimol/B4: 6.34694	Sterimol/L: 20.7323

Surface and Volume Properties
Accessible surface: 633.967	Positive charged surface: 326.808	Negative charged surface: 307.159	Volume: 327.875
Hydrophobic surface: 394.856	Hydrophilic surface: 239.111

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02268542
NCID-ZINC01620317