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CHEMDIV-ZINC03045430

MMsINC code: MMs00907624

Type: Ionized
Formula: C₂₅H₂₂NO₅S-

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CCc1ccccc1)c1cc2c(oc(C(=O)[O-])c2C)cc1

InChI:

InChI=1/C25H23NO5S/c1-18-22-16-21(12-13-23(22)31-24(18)25(27)28)32(29,30)26(17-20-10-6-3-7-11-20)15-14-19-8-4-2-5-9-19/h2-13,16H,14-15,17H2,1H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9544 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 448.519 g/mol	logS: -6.88428	SlogP: 3.80469	Reactive groups: 0

Topological Properties
Globularity: 0.119821	Sterimol/B1: 3.59104	Sterimol/B2: 5.56406	Sterimol/B3: 6.01165
Sterimol/B4: 6.95888	Sterimol/L: 17.6635

Surface and Volume Properties
Accessible surface: 677.938	Positive charged surface: 323.32	Negative charged surface: 351.647	Volume: 417.5
Hydrophobic surface: 518.381	Hydrophilic surface: 159.557

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00907623
CHEMDIV-ZINC03045430