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MMsINC code: MMs01707526

Type: Ionized
Formula: C₂₀H₁₈NO₄S-

SMILES:

s1c2cc(C)c(cc2nc1\C=C\c1cc(OC)c(OCC(=O)[O-])cc1)C

InChI:

InChI=1/C20H19NO4S/c1-12-8-15-18(9-13(12)2)26-19(21-15)7-5-14-4-6-16(17(10-14)24-3)25-11-20(22)23/h4-10H,11H2,1-3H3,(H,22,23)/p-1/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3504 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -5.45398	SlogP: 3.22084	Reactive groups: 0

Topological Properties
Globularity: 0.0188671	Sterimol/B1: 2.2237	Sterimol/B2: 4.01304	Sterimol/B3: 4.03679
Sterimol/B4: 5.69261	Sterimol/L: 20.6931

Surface and Volume Properties
Accessible surface: 657.649	Positive charged surface: 375.279	Negative charged surface: 282.37	Volume: 344.25
Hydrophobic surface: 520.137	Hydrophilic surface: 137.512

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:

MMs01707525
ENAMINE-ZINC06862945