MMsINC Database Search


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MMsINC code: MMs00842660

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S1CC(=O)N(c2c1cccc2)CC(=O)NCc1ccccc1

InChI:

InChI=1/C17H16N2O2S/c20-16(18-10-13-6-2-1-3-7-13)11-19-14-8-4-5-9-15(14)22-12-17(19)21/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)=79.7422 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.59169	SlogP: 2.7081	Reactive groups: 0

Topological Properties
Globularity: 0.0343416	Sterimol/B1: 2.64739	Sterimol/B2: 3.64233	Sterimol/B3: 4.58552
Sterimol/B4: 5.54466	Sterimol/L: 16.5345

Surface and Volume Properties
Accessible surface: 551.953	Positive charged surface: 313.152	Negative charged surface: 238.802	Volume: 293.125
Hydrophobic surface: 432.331	Hydrophilic surface: 119.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.