MMsINC Database Search


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MMsINC code: MMs01922752

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S1\C(=C/c2ccc(OCCC)cc2)\C(=O)N=C1N1CCCC1

InChI:

InChI=1/C17H20N2O2S/c1-2-11-21-14-7-5-13(6-8-14)12-15-16(20)18-17(22-15)19-9-3-4-10-19/h5-8,12H,2-4,9-11H2,1H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7558 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.21118	SlogP: 3.5415	Reactive groups: 0

Topological Properties
Globularity: 0.0168349	Sterimol/B1: 2.85942	Sterimol/B2: 3.20972	Sterimol/B3: 3.63801
Sterimol/B4: 6.76567	Sterimol/L: 19.4194

Surface and Volume Properties
Accessible surface: 599.466	Positive charged surface: 406.818	Negative charged surface: 192.647	Volume: 305.125
Hydrophobic surface: 462.06	Hydrophilic surface: 137.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.