MMsINC Database Search


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MMsINC code: MMs00581051

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(O)cc1)c1c2c3c(ccc2)C(=O)N(c3cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.93 kcal/mol

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

Topological Properties
Globularity: 0.19494	Sterimol/B1: 2.74939	Sterimol/B2: 4.38898	Sterimol/B3: 4.90849
Sterimol/B4: 7.64319	Sterimol/L: 14.1233

Surface and Volume Properties
Accessible surface: 568.566	Positive charged surface: 318.349	Negative charged surface: 242.965	Volume: 323.875
Hydrophobic surface: 380.288	Hydrophilic surface: 188.278

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.