MMsINC Database Search


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MMsINC code: MMs00505488

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S1CC(=O)N(c2c1cccc2)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C17H16N2O2S/c1-12-6-2-3-7-13(12)18-16(20)10-19-14-8-4-5-9-15(14)22-11-17(19)21/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)=104.488 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.80812	SlogP: 3.07242	Reactive groups: 0

Topological Properties
Globularity: 0.101509	Sterimol/B1: 2.51024	Sterimol/B2: 3.42346	Sterimol/B3: 5.0449
Sterimol/B4: 6.19765	Sterimol/L: 14.8263

Surface and Volume Properties
Accessible surface: 531.663	Positive charged surface: 301.665	Negative charged surface: 229.998	Volume: 291.875
Hydrophobic surface: 426.804	Hydrophilic surface: 104.859

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.