MMsINC Database Search


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MMsINC code: MMs02777320

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C20H26N2O3S/c1-5-18(15-9-7-6-8-10-15)19(23)21-16-11-13-17(14-12-16)26(24,25)22-20(2,3)4/h6-14,18,22H,5H2,1-4H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8189 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.95294	SlogP: 3.8957	Reactive groups: 0

Topological Properties
Globularity: 0.0654124	Sterimol/B1: 2.35612	Sterimol/B2: 3.86523	Sterimol/B3: 4.31521
Sterimol/B4: 7.19149	Sterimol/L: 17.5743

Surface and Volume Properties
Accessible surface: 635.464	Positive charged surface: 382.585	Negative charged surface: 252.879	Volume: 362.125
Hydrophobic surface: 469.937	Hydrophilic surface: 165.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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.