MMsINC Database Search


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MMsINC code: MMs01071587

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)NCCC=1CCCCC=1)c1cc2CC(=O)N(c2cc1)C

InChI:

InChI=1/C20H26N2O4S/c1-22-18-8-7-17(13-16(18)14-20(22)24)27(25,26)12-10-19(23)21-11-9-15-5-3-2-4-6-15/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0281 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -3.82738	SlogP: 2.37597	Reactive groups: 0

Topological Properties
Globularity: 0.0491627	Sterimol/B1: 2.43419	Sterimol/B2: 2.71446	Sterimol/B3: 5.30135
Sterimol/B4: 6.55041	Sterimol/L: 21.1895

Surface and Volume Properties
Accessible surface: 686.338	Positive charged surface: 473.417	Negative charged surface: 212.921	Volume: 366.625
Hydrophobic surface: 521.901	Hydrophilic surface: 164.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.