MMsINC Database Search


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MMsINC code: MMs00560095

Type: Neutral
Formula: C₂₁H₂₇NO₄S

SMILES:

S(=O)(=O)(NC(CC(OCC)=O)c1ccc(cc1)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H27NO4S/c1-6-26-20(23)13-19(18-9-7-14(2)8-10-18)22-27(24,25)21-16(4)11-15(3)12-17(21)5/h7-12,19,22H,6,13H2,1-5H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0887 kcal/mol

Physical Properties
Molecular Weight: 389.516 g/mol	logS: -4.87684	SlogP: 3.98858	Reactive groups: 1

Topological Properties
Globularity: 0.168352	Sterimol/B1: 4.6399	Sterimol/B2: 4.69017	Sterimol/B3: 5.15091
Sterimol/B4: 6.52589	Sterimol/L: 17.0489

Surface and Volume Properties
Accessible surface: 636.86	Positive charged surface: 412.156	Negative charged surface: 224.705	Volume: 377.25
Hydrophobic surface: 534.981	Hydrophilic surface: 101.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.