MMsINC Database Search


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MMsINC code: MMs02631120

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S1\C(=C/c2cc(OC)ccc2)\C(=O)N=C1N1CCCCC1

InChI:

InChI=1/C16H18N2O2S/c1-20-13-7-5-6-12(10-13)11-14-15(19)17-16(21-14)18-8-3-2-4-9-18/h5-7,10-11H,2-4,8-9H2,1H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6853 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -3.88397	SlogP: 3.1514	Reactive groups: 0

Topological Properties
Globularity: 0.0375924	Sterimol/B1: 2.46276	Sterimol/B2: 2.66881	Sterimol/B3: 3.78951
Sterimol/B4: 8.82238	Sterimol/L: 15.2375

Surface and Volume Properties
Accessible surface: 541.264	Positive charged surface: 376.73	Negative charged surface: 164.534	Volume: 286.5
Hydrophobic surface: 430.255	Hydrophilic surface: 111.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.