MMsINC Database Search


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MMsINC code: MMs00776188

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)NCC(C)C

InChI:

InChI=1/C16H18N2O2S/c1-11(2)10-17-15(19)12-6-3-4-7-13(12)18-16(20)14-8-5-9-21-14/h3-9,11H,10H2,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6283 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.03842	SlogP: 3.3862	Reactive groups: 0

Topological Properties
Globularity: 0.0399058	Sterimol/B1: 2.72333	Sterimol/B2: 3.38722	Sterimol/B3: 3.81338
Sterimol/B4: 8.5718	Sterimol/L: 15.8916

Surface and Volume Properties
Accessible surface: 549.589	Positive charged surface: 308.41	Negative charged surface: 241.179	Volume: 292.625
Hydrophobic surface: 449.191	Hydrophilic surface: 100.398

Pharmacophoric Properties
Hydrogen bond donors: 2	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.