MMsINC Database Search


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MMsINC code: MMs02725903

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

S1C(C)C(=O)N(C1c1nc2c(cc1)cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C21H20N2O2S/c1-3-25-17-11-9-16(10-12-17)23-20(24)14(2)26-21(23)19-13-8-15-6-4-5-7-18(15)22-19/h4-14,21H,3H2,1-2H3/t14-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.201 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -5.71659	SlogP: 4.8961	Reactive groups: 0

Topological Properties
Globularity: 0.110703	Sterimol/B1: 3.60613	Sterimol/B2: 4.00086	Sterimol/B3: 5.33736
Sterimol/B4: 7.29366	Sterimol/L: 15.4562

Surface and Volume Properties
Accessible surface: 608.099	Positive charged surface: 354.513	Negative charged surface: 248.445	Volume: 348.125
Hydrophobic surface: 483.779	Hydrophilic surface: 124.32

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.