MMsINC Database Search


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MMsINC code: MMs01465779

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C20H26N2O3S/c1-3-13-22(14-4-2)26(24,25)19-12-8-11-18(15-19)20(23)21-16-17-9-6-5-7-10-17/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1302 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.27043	SlogP: 3.6937	Reactive groups: 0

Topological Properties
Globularity: 0.0619738	Sterimol/B1: 1.969	Sterimol/B2: 3.83599	Sterimol/B3: 4.9685
Sterimol/B4: 8.50849	Sterimol/L: 19.72

Surface and Volume Properties
Accessible surface: 665.872	Positive charged surface: 400.262	Negative charged surface: 265.61	Volume: 366.625
Hydrophobic surface: 527.47	Hydrophilic surface: 138.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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.