MMsINC Database Search


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MMsINC code: MMs01334522

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1c2c(ccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O3S/c1-13-9-11-15(12-10-13)24(22,23)20-18(21)19-17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8294 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -5.82694	SlogP: 3.65862	Reactive groups: 0

Topological Properties
Globularity: 0.184769	Sterimol/B1: 2.2089	Sterimol/B2: 4.54965	Sterimol/B3: 5.38463
Sterimol/B4: 8.10969	Sterimol/L: 14.8194

Surface and Volume Properties
Accessible surface: 565.657	Positive charged surface: 293.742	Negative charged surface: 263.044	Volume: 309.375
Hydrophobic surface: 456.156	Hydrophilic surface: 109.501

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01334523
ENAMINE-ZINC03257570