MMsINC Database Search


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MMsINC code: MMs02985535

Type: Neutral
Formula: C₁₄H₁₄N₂O₂S

SMILES:

S(CC=C)c1ncccc1C(=O)NCc1occc1

InChI:

InChI=1/C14H14N2O2S/c1-2-9-19-14-12(6-3-7-15-14)13(17)16-10-11-5-4-8-18-11/h2-8H,1,9-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6046 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -3.62123	SlogP: 3.1491	Reactive groups: 0

Topological Properties
Globularity: 0.0356379	Sterimol/B1: 2.37091	Sterimol/B2: 2.88996	Sterimol/B3: 3.52515
Sterimol/B4: 7.66725	Sterimol/L: 16.4801

Surface and Volume Properties
Accessible surface: 525.598	Positive charged surface: 306.515	Negative charged surface: 219.083	Volume: 260.875
Hydrophobic surface: 384.195	Hydrophilic surface: 141.403

Pharmacophoric Properties
Hydrogen bond donors: 1	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.