MMsINC Database Search


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MMsINC code: MMs02171325

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S(Cc1occc1)CCNC(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C18H24N2O2S/c1-2-3-5-15-7-9-16(10-8-15)20-18(21)19-11-13-23-14-17-6-4-12-22-17/h4,6-10,12H,2-3,5,11,13-14H2,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9689 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -5.95912	SlogP: 4.94347	Reactive groups: 0

Topological Properties
Globularity: 0.0192172	Sterimol/B1: 2.21096	Sterimol/B2: 3.04529	Sterimol/B3: 4.22474
Sterimol/B4: 5.47454	Sterimol/L: 23.8363

Surface and Volume Properties
Accessible surface: 673.235	Positive charged surface: 432.26	Negative charged surface: 240.976	Volume: 335
Hydrophobic surface: 531.225	Hydrophilic surface: 142.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.