MMsINC Database Search


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MMsINC code: MMs00280698

Type: Neutral
Formula: C₁₅H₁₅NO₄S₂

SMILES:

S1\C(=C\c2cc(O)ccc2)\C(=O)N(C(CCC)C(O)=O)C1=S

InChI:

InChI=1/C15H15NO4S2/c1-2-4-11(14(19)20)16-13(18)12(22-15(16)21)8-9-5-3-6-10(17)7-9/h3,5-8,11,17H,2,4H2,1H3,(H,19,20)/b12-8-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7775 kcal/mol

Physical Properties
Molecular Weight: 337.42 g/mol	logS: -4.91604	SlogP: 2.8467	Reactive groups: 0

Topological Properties
Globularity: 0.103483	Sterimol/B1: 2.20151	Sterimol/B2: 2.82041	Sterimol/B3: 5.83852
Sterimol/B4: 6.99707	Sterimol/L: 14.6255

Surface and Volume Properties
Accessible surface: 543.694	Positive charged surface: 277.179	Negative charged surface: 266.515	Volume: 291.125
Hydrophobic surface: 282.964	Hydrophilic surface: 260.73

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

MMs00280699
ASINEX-ZINC02901583