MMsINC Database Search


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MMsINC code: MMs00847542

Type: Neutral
Formula: C₁₄H₁₄N₂O₂S

SMILES:

s1cccc1C(=O)NCC(=O)NCc1ccccc1

InChI:

InChI=1/C14H14N2O2S/c17-13(15-9-11-5-2-1-3-6-11)10-16-14(18)12-7-4-8-19-12/h1-8H,9-10H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8547 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -3.27815	SlogP: 2.0607	Reactive groups: 0

Topological Properties
Globularity: 0.0383317	Sterimol/B1: 3.21807	Sterimol/B2: 3.61706	Sterimol/B3: 3.62016
Sterimol/B4: 4.25078	Sterimol/L: 18.2714

Surface and Volume Properties
Accessible surface: 529.014	Positive charged surface: 279.395	Negative charged surface: 249.619	Volume: 259
Hydrophobic surface: 423.459	Hydrophilic surface: 105.555

Pharmacophoric Properties
Hydrogen bond donors: 2	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.