MMsINC Database Search


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MMsINC code: MMs02875950

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)CCC(=O)NCCCOCC

InChI:

InChI=1/C21H28N2O4S/c1-3-27-16-4-15-22-21(24)14-9-18-7-12-20(13-8-18)28(25,26)23-19-10-5-17(2)6-11-19/h5-8,10-13,23H,3-4,9,14-16H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2411 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.28178	SlogP: 3.27119	Reactive groups: 0

Topological Properties
Globularity: 0.0285017	Sterimol/B1: 3.0035	Sterimol/B2: 4.44966	Sterimol/B3: 5.48198
Sterimol/B4: 5.85431	Sterimol/L: 23.4283

Surface and Volume Properties
Accessible surface: 739.254	Positive charged surface: 496.754	Negative charged surface: 242.5	Volume: 393
Hydrophobic surface: 579.546	Hydrophilic surface: 159.708

Pharmacophoric Properties
Hydrogen bond donors: 2	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.