MMsINC Database Search


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MMsINC code: MMs00976350

Type: Neutral
Formula: C₁₉H₂₆N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)N1CC(CCC1)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C19H26N2O4S/c1-14-4-3-9-20(13-14)19(23)8-11-26(24,25)17-5-6-18-16(12-17)7-10-21(18)15(2)22/h5-6,12,14H,3-4,7-11,13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3696 kcal/mol

Physical Properties
Molecular Weight: 378.493 g/mol	logS: -2.71732	SlogP: 2.01787	Reactive groups: 0

Topological Properties
Globularity: 0.0513287	Sterimol/B1: 2.43497	Sterimol/B2: 3.83553	Sterimol/B3: 4.34104
Sterimol/B4: 6.92495	Sterimol/L: 19.7402

Surface and Volume Properties
Accessible surface: 646.931	Positive charged surface: 430.907	Negative charged surface: 216.024	Volume: 355.75
Hydrophobic surface: 503.011	Hydrophilic surface: 143.92

Pharmacophoric Properties
Hydrogen bond donors: 0	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.