MMsINC Database Search


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MMsINC code: MMs00847400

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NCCC=1CCCCC=1)CC

InChI:

InChI=1/C19H24N2O2S/c1-2-21-16-12-15(8-9-17(16)24-13-18(21)22)19(23)20-11-10-14-6-4-3-5-7-14/h6,8-9,12H,2-5,7,10-11,13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6867 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -5.09191	SlogP: 3.7655	Reactive groups: 0

Topological Properties
Globularity: 0.0364215	Sterimol/B1: 2.51965	Sterimol/B2: 3.11393	Sterimol/B3: 3.87494
Sterimol/B4: 7.82046	Sterimol/L: 18.8715

Surface and Volume Properties
Accessible surface: 612.507	Positive charged surface: 410.397	Negative charged surface: 202.11	Volume: 337.625
Hydrophobic surface: 462.022	Hydrophilic surface: 150.485

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