MMsINC Database Search


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MMsINC code: MMs00790402

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

s1cccc1CC(=O)Nc1ccccc1C(=O)NCCCC

InChI:

InChI=1/C17H20N2O2S/c1-2-3-10-18-17(21)14-8-4-5-9-15(14)19-16(20)12-13-7-6-11-22-13/h4-9,11H,2-3,10,12H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9931 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.41334	SlogP: 3.45917	Reactive groups: 0

Topological Properties
Globularity: 0.0339977	Sterimol/B1: 2.74602	Sterimol/B2: 3.09881	Sterimol/B3: 3.95654
Sterimol/B4: 7.69251	Sterimol/L: 19.0486

Surface and Volume Properties
Accessible surface: 601.043	Positive charged surface: 367.808	Negative charged surface: 233.235	Volume: 308.375
Hydrophobic surface: 514.274	Hydrophilic surface: 86.769

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.