MMsINC Database Search


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MMsINC code: MMs02066554

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S₂

SMILES:

s1cccc1C1N(S(=O)(=O)c2cc(C)c(OC)cc2)CCn2c1ccc2

InChI:

InChI=1/C19H20N2O3S2/c1-14-13-15(7-8-17(14)24-2)26(22,23)21-11-10-20-9-3-5-16(20)19(21)18-6-4-12-25-18/h3-9,12-13,19H,10-11H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1913 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -3.49075	SlogP: 4.02242	Reactive groups: 0

Topological Properties
Globularity: 0.0899037	Sterimol/B1: 2.18421	Sterimol/B2: 4.14028	Sterimol/B3: 5.47877
Sterimol/B4: 7.33061	Sterimol/L: 16.5931

Surface and Volume Properties
Accessible surface: 596.345	Positive charged surface: 373.25	Negative charged surface: 223.095	Volume: 349.125
Hydrophobic surface: 539.3	Hydrophilic surface: 57.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.