MMsINC Database Search


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MMsINC code: MMs00833994

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)N1CCCCC1

InChI:

InChI=1/C13H14N2O2S/c16-13(15-6-2-1-3-7-15)10-9-11(17-14-10)12-5-4-8-18-12/h4-5,8-9H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1793 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.99617	SlogP: 3.0292	Reactive groups: 0

Topological Properties
Globularity: 0.0305658	Sterimol/B1: 3.00297	Sterimol/B2: 3.27882	Sterimol/B3: 3.36537
Sterimol/B4: 4.95973	Sterimol/L: 15.5939

Surface and Volume Properties
Accessible surface: 471.828	Positive charged surface: 281.328	Negative charged surface: 190.5	Volume: 239.5
Hydrophobic surface: 419.325	Hydrophilic surface: 52.503

Pharmacophoric Properties
Hydrogen bond donors: 0	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.