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MMsINC code: MMs01707525

Type: Neutral
Formula: C₂₀H₁₉NO₄S

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)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.154 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -5.19353	SlogP: 4.55554	Reactive groups: 0

Topological Properties
Globularity: 0.00457685	Sterimol/B1: 2.3796	Sterimol/B2: 2.51193	Sterimol/B3: 4.34339
Sterimol/B4: 6.28921	Sterimol/L: 21.2233

Surface and Volume Properties
Accessible surface: 658.813	Positive charged surface: 390.841	Negative charged surface: 267.972	Volume: 344.5
Hydrophobic surface: 514.309	Hydrophilic surface: 144.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01707526
ENAMINE-ZINC06862945