MMsINC Database Search


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MMsINC code: MMs00552727

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S1\C(=C/c2ccccc2O)\C(=O)N=C1N1CCC(CC1)C

InChI:

InChI=1/C16H18N2O2S/c1-11-6-8-18(9-7-11)16-17-15(20)14(21-16)10-12-4-2-3-5-13(12)19/h2-5,10-11,19H,6-9H2,1H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7115 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -3.98686	SlogP: 3.0944	Reactive groups: 0

Topological Properties
Globularity: 0.0434242	Sterimol/B1: 2.42457	Sterimol/B2: 4.07836	Sterimol/B3: 4.21439
Sterimol/B4: 4.66388	Sterimol/L: 16.9281

Surface and Volume Properties
Accessible surface: 535.908	Positive charged surface: 348.879	Negative charged surface: 187.03	Volume: 286.25
Hydrophobic surface: 369.936	Hydrophilic surface: 165.972

Pharmacophoric Properties
Hydrogen bond donors: 1	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.