MMsINC Database Search


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MMsINC code: MMs00889753

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

s1cccc1C(=O)NCC(=O)NCCc1ccccc1

InChI:

InChI=1/C15H16N2O2S/c18-14(11-17-15(19)13-7-4-10-20-13)16-9-8-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8916 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -3.33962	SlogP: 1.83677	Reactive groups: 0

Topological Properties
Globularity: 0.0331649	Sterimol/B1: 3.23208	Sterimol/B2: 3.61715	Sterimol/B3: 3.61877
Sterimol/B4: 4.90992	Sterimol/L: 19.2062

Surface and Volume Properties
Accessible surface: 555.489	Positive charged surface: 302.304	Negative charged surface: 253.185	Volume: 275.125
Hydrophobic surface: 452.675	Hydrophilic surface: 102.814

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.