MMsINC Database Search


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MMsINC code: MMs01208028

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)-c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C17H16N2O4S/c1-3-24(21,22)14-7-8-16-15(10-14)19-17(23-16)12-5-4-6-13(9-12)18-11(2)20/h4-10H,3H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2289 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -5.3779	SlogP: 3.2468	Reactive groups: 0

Topological Properties
Globularity: 0.0208826	Sterimol/B1: 2.49412	Sterimol/B2: 4.16049	Sterimol/B3: 4.65582
Sterimol/B4: 5.33882	Sterimol/L: 18.5774

Surface and Volume Properties
Accessible surface: 596.047	Positive charged surface: 334.106	Negative charged surface: 261.942	Volume: 305.5
Hydrophobic surface: 425.409	Hydrophilic surface: 170.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.