MMsINC Database Search


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MMsINC code: MMs01708122

Type: Ionized
Formula: C₁₈H₁₄NO₄S-

SMILES:

s1c2c(nc1\C=C\c1cc(OC)c(OCC(=O)[O-])cc1)cccc2

InChI:

InChI=1/C18H15NO4S/c1-22-15-10-12(6-8-14(15)23-11-18(20)21)7-9-17-19-13-4-2-3-5-16(13)24-17/h2-10H,11H2,1H3,(H,20,21)/p-1/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3955 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.50614	SlogP: 2.604	Reactive groups: 0

Topological Properties
Globularity: 0.0202015	Sterimol/B1: 2.15756	Sterimol/B2: 2.476	Sterimol/B3: 3.59603
Sterimol/B4: 7.1575	Sterimol/L: 19.6878

Surface and Volume Properties
Accessible surface: 596.875	Positive charged surface: 327.831	Negative charged surface: 269.044	Volume: 310.25
Hydrophobic surface: 454.793	Hydrophilic surface: 142.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01708121
ENAMINE-ZINC06876230