MMsINC Database Search


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MMsINC code: MMs00178956

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1O)c1c2c3c(ccc2)C(=O)N(c3cc1)CC

InChI:

InChI=1/C19H16N2O4S/c1-2-21-15-10-11-17(12-6-5-7-13(18(12)15)19(21)23)26(24,25)20-14-8-3-4-9-16(14)22/h3-11,20,22H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2251 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -5.10836	SlogP: 3.3263	Reactive groups: 0

Topological Properties
Globularity: 0.127911	Sterimol/B1: 3.25859	Sterimol/B2: 4.00067	Sterimol/B3: 4.26421
Sterimol/B4: 7.13598	Sterimol/L: 15.0622

Surface and Volume Properties
Accessible surface: 564.975	Positive charged surface: 306.973	Negative charged surface: 250.169	Volume: 320.875
Hydrophobic surface: 382.708	Hydrophilic surface: 182.267

Pharmacophoric Properties
Hydrogen bond donors: 2	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.