MMsINC Database Search


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MMsINC code: MMs00176109

Type: Neutral
Formula: C₁₇H₁₆N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)CC1(O)c2c(NC1=O)cccc2)C

InChI:

InChI=1/C17H16N2O5S/c1-25(23,24)19-12-6-4-5-11(9-12)15(20)10-17(22)13-7-2-3-8-14(13)18-16(17)21/h2-9,19,22H,10H2,1H3,(H,18,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2146 kcal/mol

Physical Properties
Molecular Weight: 360.39 g/mol	logS: -3.32598	SlogP: 1.7823	Reactive groups: 0

Topological Properties
Globularity: 0.0650794	Sterimol/B1: 2.22193	Sterimol/B2: 3.1536	Sterimol/B3: 5.29258
Sterimol/B4: 5.91022	Sterimol/L: 17.7202

Surface and Volume Properties
Accessible surface: 572.613	Positive charged surface: 304.089	Negative charged surface: 268.524	Volume: 308.875
Hydrophobic surface: 368.65	Hydrophilic surface: 203.963

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.