MMsINC Database Search


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MMsINC code: MMs00233662

Type: Neutral
Formula: C₁₆H₁₄N₂O₄S₂

SMILES:

S1\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N(C(C(C)C)C(O)=O)C1=S

InChI:

InChI=1/C16H14N2O4S2/c1-7(2)11(15(21)22)18-14(20)12(24-16(18)23)10-8-5-3-4-6-9(8)17-13(10)19/h3-7,11H,1-2H3,(H,17,19)(H,21,22)/b12-10-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.721 kcal/mol

Physical Properties
Molecular Weight: 362.43 g/mol	logS: -5.32506	SlogP: 2.3193	Reactive groups: 0

Topological Properties
Globularity: 0.0899858	Sterimol/B1: 3.64451	Sterimol/B2: 3.86163	Sterimol/B3: 4.52171
Sterimol/B4: 6.39954	Sterimol/L: 14.5764

Surface and Volume Properties
Accessible surface: 540.623	Positive charged surface: 272.534	Negative charged surface: 268.09	Volume: 303.625
Hydrophobic surface: 259.16	Hydrophilic surface: 281.463

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

MMs00233663
ASINEX-ZINC01235880