MMsINC Database Search


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MMsINC code: MMs00182135

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1c2c(ccc1)cccc2)C)c1ccc(OC)cc1)C

InChI:

InChI=1/C21H22N2O4S/c1-15(23(28(3,25)26)17-11-13-18(27-2)14-12-17)21(24)22-20-10-6-8-16-7-4-5-9-19(16)20/h4-15H,1-3H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.788 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -5.55034	SlogP: 3.6416	Reactive groups: 0

Topological Properties
Globularity: 0.123287	Sterimol/B1: 2.14153	Sterimol/B2: 4.80678	Sterimol/B3: 6.47291
Sterimol/B4: 6.59465	Sterimol/L: 17.1143

Surface and Volume Properties
Accessible surface: 637.378	Positive charged surface: 364.866	Negative charged surface: 263.15	Volume: 365.5
Hydrophobic surface: 537.756	Hydrophilic surface: 99.622

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