MMsINC Database Search


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MMsINC code: MMs00623436

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S1\C(=C\c2ccccc2O)\C(=O)N=C1N1CC(CCC1)C

InChI:

InChI=1/C16H18N2O2S/c1-11-5-4-8-18(10-11)16-17-15(20)14(21-16)9-12-6-2-3-7-13(12)19/h2-3,6-7,9,11,19H,4-5,8,10H2,1H3/b14-9-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2933 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -3.67341	SlogP: 3.0944	Reactive groups: 0

Topological Properties
Globularity: 0.026169	Sterimol/B1: 2.51804	Sterimol/B2: 3.79559	Sterimol/B3: 4.4049
Sterimol/B4: 5.45498	Sterimol/L: 16.3714

Surface and Volume Properties
Accessible surface: 542.44	Positive charged surface: 348.595	Negative charged surface: 193.845	Volume: 286.5
Hydrophobic surface: 373.944	Hydrophilic surface: 168.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.