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TOSLAB-ZINC03765114

MMsINC code: MMs03948369

Type: Ionized
Formula: C₂₀H₂₄NO₅S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OCCCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H25NO5S/c1-3-4-13-26-17-9-7-16(8-10-17)19(14-20(22)23)21-27(24,25)18-11-5-15(2)6-12-18/h5-12,19,21H,3-4,13-14H2,1-2H3,(H,22,23)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.594 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.48 g/mol	logS: -4.69747	SlogP: 2.42902	Reactive groups: 0

Topological Properties
Globularity: 0.0696939	Sterimol/B1: 4.44697	Sterimol/B2: 4.48109	Sterimol/B3: 5.04771
Sterimol/B4: 8.26376	Sterimol/L: 17.1547

Surface and Volume Properties
Accessible surface: 667.947	Positive charged surface: 392.797	Negative charged surface: 275.15	Volume: 370.5
Hydrophobic surface: 479.256	Hydrophilic surface: 188.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03948368
TOSLAB-ZINC03765114