MMsINC Database Search


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MMsINC code: MMs00847541

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)NCC(=O)NCc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6651 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.26729	SlogP: 2.62307	Reactive groups: 0

Topological Properties
Globularity: 0.0280554	Sterimol/B1: 3.4539	Sterimol/B2: 3.6164	Sterimol/B3: 3.61846
Sterimol/B4: 3.97355	Sterimol/L: 20.7111

Surface and Volume Properties
Accessible surface: 581.18	Positive charged surface: 333.217	Negative charged surface: 247.964	Volume: 295
Hydrophobic surface: 453.17	Hydrophilic surface: 128.01

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.