MMsINC Database Search


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MMsINC code: MMs00254239

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)CCc1ncccc1)c1cc(OC)ccc1OC

InChI:

InChI=1/C21H22N2O4S/c1-26-19-11-12-20(27-2)21(15-19)28(24,25)23-18-8-5-6-16(14-18)9-10-17-7-3-4-13-22-17/h3-8,11-15,23H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.197 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -3.90666	SlogP: 3.68474	Reactive groups: 0

Topological Properties
Globularity: 0.108736	Sterimol/B1: 2.16485	Sterimol/B2: 4.29049	Sterimol/B3: 5.07844
Sterimol/B4: 8.63289	Sterimol/L: 17.877

Surface and Volume Properties
Accessible surface: 643.135	Positive charged surface: 431.953	Negative charged surface: 211.181	Volume: 368.5
Hydrophobic surface: 545.261	Hydrophilic surface: 97.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.