MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02069733

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)=60.0082 kcal/mol

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

Topological Properties
Globularity: 0.0205671	Sterimol/B1: 2.5484	Sterimol/B2: 3.15718	Sterimol/B3: 3.85972
Sterimol/B4: 4.88778	Sterimol/L: 20.4277

Surface and Volume Properties
Accessible surface: 595.145	Positive charged surface: 405.063	Negative charged surface: 190.082	Volume: 308.125
Hydrophobic surface: 462.45	Hydrophilic surface: 132.695

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.