MMsINC Database Search


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MMsINC code: MMs02592668

Type: Ionized
Formula: C₁₆H₁₆NO₄S₂-

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)/p-1/b13-9-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8998 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -5.69171	SlogP: 1.9021	Reactive groups: 0

Topological Properties
Globularity: 0.0551133	Sterimol/B1: 2.09697	Sterimol/B2: 3.92901	Sterimol/B3: 4.91862
Sterimol/B4: 8.86184	Sterimol/L: 15.9643

Surface and Volume Properties
Accessible surface: 584.84	Positive charged surface: 292.616	Negative charged surface: 292.223	Volume: 313.625
Hydrophobic surface: 320.694	Hydrophilic surface: 264.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02592667
OTAVA-ZINC05371236