MMsINC Database Search


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MMsINC code: MMs00783654

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

s1c2CCCCc2cc1C(=O)Nc1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C21H24N2O2S/c24-20(19-14-16-6-2-3-7-18(16)26-19)22-17-10-8-15(9-11-17)21(25)23-12-4-1-5-13-23/h8-11,14H,1-7,12-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.933 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.04464	SlogP: 4.50524	Reactive groups: 0

Topological Properties
Globularity: 0.0232501	Sterimol/B1: 2.61771	Sterimol/B2: 2.98196	Sterimol/B3: 3.6721
Sterimol/B4: 5.78844	Sterimol/L: 20.6062

Surface and Volume Properties
Accessible surface: 635.256	Positive charged surface: 431.802	Negative charged surface: 203.454	Volume: 356.25
Hydrophobic surface: 562.839	Hydrophilic surface: 72.417

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.