MMsINC Database Search


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MMsINC code: MMs02749193

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(OCC(=O)N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C21H26N2O4S/c1-23(15-17-7-3-2-4-8-17)21(24)16-27-19-11-13-20(14-12-19)28(25,26)22-18-9-5-6-10-18/h2-4,7-8,11-14,18,22H,5-6,9-10,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6729 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.06364	SlogP: 3.2113	Reactive groups: 0

Topological Properties
Globularity: 0.0765149	Sterimol/B1: 2.13213	Sterimol/B2: 4.14698	Sterimol/B3: 5.86881
Sterimol/B4: 6.66592	Sterimol/L: 18.1091

Surface and Volume Properties
Accessible surface: 690.046	Positive charged surface: 441.181	Negative charged surface: 248.865	Volume: 380.625
Hydrophobic surface: 574.916	Hydrophilic surface: 115.13

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.