MMsINC Database Search


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MMsINC code: MMs00136852

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NCc2ccccc2C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H16N2O4S/c1-12-6-2-3-7-13(12)10-18-16(20)11-19-17(21)14-8-4-5-9-15(14)24(19,22)23/h2-9H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3041 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -4.24086	SlogP: 1.72232	Reactive groups: 0

Topological Properties
Globularity: 0.0358608	Sterimol/B1: 2.31996	Sterimol/B2: 3.05027	Sterimol/B3: 3.76037
Sterimol/B4: 6.26335	Sterimol/L: 18.2991

Surface and Volume Properties
Accessible surface: 570.365	Positive charged surface: 295.247	Negative charged surface: 275.117	Volume: 304
Hydrophobic surface: 426.396	Hydrophilic surface: 143.969

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.