MMsINC Database Search


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MMsINC code: MMs01140061

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NCCCCC)c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C21H24N2O2S/c1-3-4-5-12-22-20(24)17-10-7-9-16(13-17)14-26-21-23-19-15(2)8-6-11-18(19)25-21/h6-11,13H,3-5,12,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6793 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -7.27195	SlogP: 5.61492	Reactive groups: 0

Topological Properties
Globularity: 0.0291893	Sterimol/B1: 2.82805	Sterimol/B2: 4.23698	Sterimol/B3: 4.24166
Sterimol/B4: 6.96665	Sterimol/L: 23.7067

Surface and Volume Properties
Accessible surface: 705.285	Positive charged surface: 444.495	Negative charged surface: 260.79	Volume: 366.5
Hydrophobic surface: 563.258	Hydrophilic surface: 142.027

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.