MMsINC Database Search


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MMsINC code: MMs01633879

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

s1cccc1C1Nc2c(cccc2)C(=O)N1CCc1ccc(OC)cc1

InChI:

InChI=1/C21H20N2O2S/c1-25-16-10-8-15(9-11-16)12-13-23-20(19-7-4-14-26-19)22-18-6-3-2-5-17(18)21(23)24/h2-11,14,20,22H,12-13H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.39 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -4.70537	SlogP: 4.66137	Reactive groups: 0

Topological Properties
Globularity: 0.0746017	Sterimol/B1: 3.57785	Sterimol/B2: 4.39363	Sterimol/B3: 5.17819
Sterimol/B4: 5.21762	Sterimol/L: 18.227

Surface and Volume Properties
Accessible surface: 621.052	Positive charged surface: 366.86	Negative charged surface: 254.192	Volume: 349.75
Hydrophobic surface: 566.044	Hydrophilic surface: 55.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.