MMsINC Database Search


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MMsINC code: MMs00861168

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

S(=O)(=O)(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1ccccc1)C

InChI:

InChI=1/C19H18N2O5S/c1-27(25,26)12-11-16(17(22)20-13-7-3-2-4-8-13)21-18(23)14-9-5-6-10-15(14)19(21)24/h2-10,16H,11-12H2,1H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7998 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.2441	SlogP: 1.7246	Reactive groups: 0

Topological Properties
Globularity: 0.0900127	Sterimol/B1: 2.39837	Sterimol/B2: 4.09676	Sterimol/B3: 4.25279
Sterimol/B4: 10.203	Sterimol/L: 15.47

Surface and Volume Properties
Accessible surface: 625.171	Positive charged surface: 319.06	Negative charged surface: 306.111	Volume: 340
Hydrophobic surface: 472.444	Hydrophilic surface: 152.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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.