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OTAVA-ZINC05371469

MMsINC code: MMs02592825

Type: Ionized
Formula: C₁₉H₂₂NO₅S₂-

SMILES:

S1\C(=C\c2cc(OC)c(OCC)cc2)\C(=O)N(C(CCCC)C(=O)[O-])C1=S

InChI:

InChI=1/C19H23NO5S2/c1-4-6-7-13(18(22)23)20-17(21)16(27-19(20)26)11-12-8-9-14(25-5-2)15(10-12)24-3/h8-11,13H,4-7H2,1-3H3,(H,22,23)/p-1/b16-11-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5078 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.519 g/mol	logS: -6.48163	SlogP: 2.6038	Reactive groups: 0

Topological Properties
Globularity: 0.0420343	Sterimol/B1: 2.7021	Sterimol/B2: 3.02609	Sterimol/B3: 6.0961
Sterimol/B4: 8.8208	Sterimol/L: 18.9833

Surface and Volume Properties
Accessible surface: 699.156	Positive charged surface: 425.724	Negative charged surface: 273.432	Volume: 377.5
Hydrophobic surface: 455.613	Hydrophilic surface: 243.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs02592824
OTAVA-ZINC05371469