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MMsINC code: MMs00517452

Type: Neutral
Formula: C₂₁H₁₉NO₄S₂

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N(C2CCCCC2)C1=S

InChI:

InChI=1/C21H19NO4S2/c23-19-18(28-21(27)22(19)15-4-2-1-3-5-15)12-16-10-11-17(26-16)13-6-8-14(9-7-13)20(24)25/h6-12,15H,1-5H2,(H,24,25)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5265 kcal/mol

Physical Properties
Molecular Weight: 413.518 g/mol	logS: -7.82524	SlogP: 5.1787	Reactive groups: 0

Topological Properties
Globularity: 0.04587	Sterimol/B1: 3.31941	Sterimol/B2: 3.92979	Sterimol/B3: 5.39354
Sterimol/B4: 7.22251	Sterimol/L: 15.9392

Surface and Volume Properties
Accessible surface: 645.508	Positive charged surface: 343.486	Negative charged surface: 302.022	Volume: 368.5
Hydrophobic surface: 437.521	Hydrophilic surface: 207.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00517453
CHEMBLOCK-ZINC01198395