MMsINC Database Search


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MMsINC code: MMs02168425

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

s1c2CCc3cc(OC)ccc3-c2nc1NC(=O)CCCCC

InChI:

InChI=1/C18H22N2O2S/c1-3-4-5-6-16(21)19-18-20-17-14-9-8-13(22-2)11-12(14)7-10-15(17)23-18/h8-9,11H,3-7,10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5634 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -5.63051	SlogP: 4.43604	Reactive groups: 0

Topological Properties
Globularity: 0.0154437	Sterimol/B1: 2.92916	Sterimol/B2: 2.97157	Sterimol/B3: 4.68135
Sterimol/B4: 7.36116	Sterimol/L: 17.6117

Surface and Volume Properties
Accessible surface: 610.58	Positive charged surface: 440.141	Negative charged surface: 170.438	Volume: 322.375
Hydrophobic surface: 519.153	Hydrophilic surface: 91.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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.