MMsINC Database Search


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MMsINC code: MMs01172395

Type: Neutral
Formula: C₁₉H₂₆N₂O₃S₂

SMILES:

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

InChI:

InChI=1/C19H26N2O3S2/c1-16(2)12-21(26(3,23)24)15-19(22)20(14-18-10-7-11-25-18)13-17-8-5-4-6-9-17/h4-11,16H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4937 kcal/mol

Physical Properties
Molecular Weight: 394.56 g/mol	logS: -3.61438	SlogP: 3.7273	Reactive groups: 0

Topological Properties
Globularity: 0.128533	Sterimol/B1: 3.44398	Sterimol/B2: 4.35955	Sterimol/B3: 4.84767
Sterimol/B4: 7.90634	Sterimol/L: 14.5664

Surface and Volume Properties
Accessible surface: 633.665	Positive charged surface: 351.209	Negative charged surface: 282.456	Volume: 374.375
Hydrophobic surface: 513.712	Hydrophilic surface: 119.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.