MMsINC Database Search


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MMsINC code: MMs01456038

Type: Neutral
Formula: C₂₁H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccc(NC(=O)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H25N3O5S/c1-16-3-9-20(10-4-16)30(27,28)24-13-11-23(12-14-24)21(26)15-29-19-7-5-18(6-8-19)22-17(2)25/h3-10H,11-15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.386 kcal/mol

Physical Properties
Molecular Weight: 431.513 g/mol	logS: -4.04195	SlogP: 1.86532	Reactive groups: 0

Topological Properties
Globularity: 0.0407142	Sterimol/B1: 2.45413	Sterimol/B2: 2.52695	Sterimol/B3: 5.82694
Sterimol/B4: 8.17343	Sterimol/L: 22.4191

Surface and Volume Properties
Accessible surface: 714.299	Positive charged surface: 436.169	Negative charged surface: 278.13	Volume: 393.625
Hydrophobic surface: 566.471	Hydrophilic surface: 147.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.