MMsINC Database Search


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MMsINC code: MMs01996860

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(=O)(=O)(c1cnc2c(cc(OC)cc2)c1N1CCOCC1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.785 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -4.68116	SlogP: 3.22122	Reactive groups: 0

Topological Properties
Globularity: 0.197739	Sterimol/B1: 2.33346	Sterimol/B2: 4.71523	Sterimol/B3: 5.87689
Sterimol/B4: 7.04579	Sterimol/L: 15.8668

Surface and Volume Properties
Accessible surface: 589.75	Positive charged surface: 395.165	Negative charged surface: 191.427	Volume: 361.5
Hydrophobic surface: 486.333	Hydrophilic surface: 103.417

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.