MMsINC Database Search


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MMsINC code: MMs02772074

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)NCCc1ccccc1

InChI:

InChI=1/C21H28N2O3S/c1-17(2)16-23-27(25,26)20-11-8-19(9-12-20)10-13-21(24)22-15-14-18-6-4-3-5-7-18/h3-9,11-12,17,23H,10,13-16H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6133 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -3.8725	SlogP: 2.91234	Reactive groups: 0

Topological Properties
Globularity: 0.0241369	Sterimol/B1: 1.969	Sterimol/B2: 2.52624	Sterimol/B3: 4.8751
Sterimol/B4: 7.24033	Sterimol/L: 23.8871

Surface and Volume Properties
Accessible surface: 715.608	Positive charged surface: 443.273	Negative charged surface: 272.334	Volume: 383.25
Hydrophobic surface: 549.987	Hydrophilic surface: 165.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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.