MMsINC Database Search


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MMsINC code: MMs00279021

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NCCc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H16N2O4S/c20-16(18-11-10-13-6-2-1-3-7-13)12-19-17(21)14-8-4-5-9-15(14)24(19,22)23/h1-9H,10-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7235 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.82841	SlogP: 1.18997	Reactive groups: 0

Topological Properties
Globularity: 0.0659183	Sterimol/B1: 2.87766	Sterimol/B2: 2.96906	Sterimol/B3: 4.90464
Sterimol/B4: 5.70136	Sterimol/L: 18.3147

Surface and Volume Properties
Accessible surface: 587.031	Positive charged surface: 311.567	Negative charged surface: 275.465	Volume: 303.25
Hydrophobic surface: 442.203	Hydrophilic surface: 144.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.