MMsINC Database Search


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MMsINC code: MMs02725909

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

S1C(C)C(=O)N(C1c1c2c(ncc1)cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C21H20N2O2S/c1-3-25-16-10-8-15(9-11-16)23-20(24)14(2)26-21(23)18-12-13-22-19-7-5-4-6-17(18)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)=110.241 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -5.56367	SlogP: 4.8961	Reactive groups: 0

Topological Properties
Globularity: 0.158149	Sterimol/B1: 3.75576	Sterimol/B2: 5.24222	Sterimol/B3: 5.74483
Sterimol/B4: 7.34068	Sterimol/L: 14.4496

Surface and Volume Properties
Accessible surface: 608.378	Positive charged surface: 374.042	Negative charged surface: 231.27	Volume: 347.125
Hydrophobic surface: 474.694	Hydrophilic surface: 133.684

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.