MMsINC Database Search


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MMsINC code: MMs03179665

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCC=C)c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C17H18N2O3S/c1-2-12-18-23(21,22)16-10-8-15(9-11-16)19-17(20)13-14-6-4-3-5-7-14/h2-11,18H,1,12-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3433 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.75055	SlogP: 2.33207	Reactive groups: 0

Topological Properties
Globularity: 0.0751437	Sterimol/B1: 2.31729	Sterimol/B2: 2.45985	Sterimol/B3: 5.94884
Sterimol/B4: 6.1553	Sterimol/L: 18.1643

Surface and Volume Properties
Accessible surface: 600.01	Positive charged surface: 333.512	Negative charged surface: 266.498	Volume: 309.125
Hydrophobic surface: 420.019	Hydrophilic surface: 179.991

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: no related molecules available.