MMsINC Database Search


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MMsINC code: MMs01600136

Type: Neutral
Formula: C₁₉H₁₇NO₄S

SMILES:

S1(=O)(=O)N(CC(=O)c2cc3CCCCc3cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C19H17NO4S/c21-17(15-10-9-13-5-1-2-6-14(13)11-15)12-20-19(22)16-7-3-4-8-18(16)25(20,23)24/h3-4,7-11H,1-2,5-6,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0251 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -5.80196	SlogP: 2.59274	Reactive groups: 0

Topological Properties
Globularity: 0.0500651	Sterimol/B1: 2.93373	Sterimol/B2: 3.05394	Sterimol/B3: 5.02833
Sterimol/B4: 5.21742	Sterimol/L: 18.4424

Surface and Volume Properties
Accessible surface: 578.036	Positive charged surface: 315.957	Negative charged surface: 262.079	Volume: 314.5
Hydrophobic surface: 448.966	Hydrophilic surface: 129.07

Pharmacophoric Properties
Hydrogen bond donors: 0	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.