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MMsINC code: MMs01245526

Type: Neutral
Formula: C₁₆H₁₇NO₄S₂

SMILES:

S1\C(=C\c2ccccc2O)\C(=O)N(CCCCCC(O)=O)C1=S

InChI:

InChI=1/C16H17NO4S2/c18-12-7-4-3-6-11(12)10-13-15(21)17(16(22)23-13)9-5-1-2-8-14(19)20/h3-4,6-7,10,18H,1-2,5,8-9H2,(H,19,20)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7046 kcal/mol

Physical Properties
Molecular Weight: 351.447 g/mol	logS: -4.35907	SlogP: 3.2384	Reactive groups: 0

Topological Properties
Globularity: 0.0436415	Sterimol/B1: 2.90961	Sterimol/B2: 2.95275	Sterimol/B3: 3.6322
Sterimol/B4: 9.2232	Sterimol/L: 17.1212

Surface and Volume Properties
Accessible surface: 595.63	Positive charged surface: 328.598	Negative charged surface: 267.032	Volume: 310
Hydrophobic surface: 320.163	Hydrophilic surface: 275.467

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01245527
ENAMINE-ZINC01908292