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MMsINC code: MMs02592667

Type: Neutral
Formula: C₁₆H₁₇NO₄S₂

SMILES:

S1\C(=C\c2ccc(O)cc2)\C(=O)N(C(CCCC)C(O)=O)C1=S

InChI:

InChI=1/C16H17NO4S2/c1-2-3-4-12(15(20)21)17-14(19)13(23-16(17)22)9-10-5-7-11(18)8-6-10/h5-9,12,18H,2-4H2,1H3,(H,20,21)/b13-9-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4444 kcal/mol

Physical Properties
Molecular Weight: 351.447 g/mol	logS: -5.43126	SlogP: 3.2368	Reactive groups: 0

Topological Properties
Globularity: 0.0789571	Sterimol/B1: 2.06942	Sterimol/B2: 4.2088	Sterimol/B3: 4.43911
Sterimol/B4: 8.85789	Sterimol/L: 15.8907

Surface and Volume Properties
Accessible surface: 572.811	Positive charged surface: 306.378	Negative charged surface: 266.433	Volume: 310.625
Hydrophobic surface: 311.495	Hydrophilic surface: 261.316

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02592668
OTAVA-ZINC05371236