MMsINC Database Search


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MMsINC code: MMs02057262

Type: Neutral
Formula: C₁₈H₁₅NO₃S

SMILES:

S(=O)(=O)(C)c1ccccc1C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H15NO3S/c1-23(21,22)17-12-5-4-10-15(17)18(20)19-16-11-6-8-13-7-2-3-9-14(13)16/h2-12H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.502 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -5.37344	SlogP: 3.4956	Reactive groups: 0

Topological Properties
Globularity: 0.0608033	Sterimol/B1: 2.25808	Sterimol/B2: 2.7151	Sterimol/B3: 4.75535
Sterimol/B4: 7.3205	Sterimol/L: 14.5325

Surface and Volume Properties
Accessible surface: 533.656	Positive charged surface: 258.377	Negative charged surface: 264.105	Volume: 291.875
Hydrophobic surface: 465.305	Hydrophilic surface: 68.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.