MMsINC Database Search


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MMsINC code: MMs01826128

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S1\C(=C\c2ccc(OCCC)cc2)\C(=O)N=C1N1CCCCC1

InChI:

InChI=1/C18H22N2O2S/c1-2-12-22-15-8-6-14(7-9-15)13-16-17(21)19-18(23-16)20-10-4-3-5-11-20/h6-9,13H,2-5,10-12H2,1H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3456 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.41295	SlogP: 3.9316	Reactive groups: 0

Topological Properties
Globularity: 0.0270779	Sterimol/B1: 2.53355	Sterimol/B2: 3.59008	Sterimol/B3: 4.28876
Sterimol/B4: 4.97291	Sterimol/L: 20.476

Surface and Volume Properties
Accessible surface: 603.556	Positive charged surface: 415.083	Negative charged surface: 188.473	Volume: 321.75
Hydrophobic surface: 475.77	Hydrophilic surface: 127.786

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.