MMsINC Database Search


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MMsINC code: MMs03184725

Type: Neutral
Formula: C₁₉H₂₆N₂O₃S₂

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CN(S(=O)(=O)C)C(CC)C

InChI:

InChI=1/C19H26N2O3S2/c1-4-16(2)21(26(3,23)24)15-19(22)20(14-18-11-8-12-25-18)13-17-9-6-5-7-10-17/h5-12,16H,4,13-15H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6462 kcal/mol

Physical Properties
Molecular Weight: 394.56 g/mol	logS: -3.73982	SlogP: 3.8698	Reactive groups: 0

Topological Properties
Globularity: 0.166912	Sterimol/B1: 3.59732	Sterimol/B2: 5.16268	Sterimol/B3: 5.16639
Sterimol/B4: 7.43723	Sterimol/L: 14.3071

Surface and Volume Properties
Accessible surface: 603.979	Positive charged surface: 336.527	Negative charged surface: 267.451	Volume: 373.5
Hydrophobic surface: 501.073	Hydrophilic surface: 102.906

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.