MMsINC Database Search


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MMsINC code: MMs01812348

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S1\C(=C/c2ccc(OCCCCC)cc2)\C(=O)N=C1N1CCCCC1

InChI:

InChI=1/C20H26N2O2S/c1-2-3-7-14-24-17-10-8-16(9-11-17)15-18-19(23)21-20(25-18)22-12-5-4-6-13-22/h8-11,15H,2-7,12-14H2,1H3/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.774 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -5.44339	SlogP: 4.7118	Reactive groups: 0

Topological Properties
Globularity: 0.0224901	Sterimol/B1: 2.19502	Sterimol/B2: 2.81372	Sterimol/B3: 3.69769
Sterimol/B4: 9.36509	Sterimol/L: 19.6999

Surface and Volume Properties
Accessible surface: 667.405	Positive charged surface: 466.968	Negative charged surface: 200.438	Volume: 358.5
Hydrophobic surface: 534.544	Hydrophilic surface: 132.861

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.