MMsINC Database Search


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MMsINC code: MMs00851221

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)NC1CCCC1

InChI:

InChI=1/C13H14N2O2S/c16-13(14-9-4-1-2-5-9)10-8-11(17-15-10)12-6-3-7-18-12/h3,6-9H,1-2,4-5H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.517 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -3.30393	SlogP: 3.0755	Reactive groups: 0

Topological Properties
Globularity: 0.0375985	Sterimol/B1: 2.92496	Sterimol/B2: 3.26072	Sterimol/B3: 3.75166
Sterimol/B4: 4.32777	Sterimol/L: 16.6807

Surface and Volume Properties
Accessible surface: 486.929	Positive charged surface: 272.367	Negative charged surface: 214.562	Volume: 242.75
Hydrophobic surface: 415.998	Hydrophilic surface: 70.931

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.