MMsINC Database Search


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MMsINC code: MMs02197157

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1ccc(cc1)C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.509 kcal/mol

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

Topological Properties
Globularity: 0.0563856	Sterimol/B1: 1.969	Sterimol/B2: 3.25006	Sterimol/B3: 5.06606
Sterimol/B4: 8.57391	Sterimol/L: 19.2171

Surface and Volume Properties
Accessible surface: 664.142	Positive charged surface: 398.457	Negative charged surface: 265.685	Volume: 366.25
Hydrophobic surface: 522.472	Hydrophilic surface: 141.67

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.