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MMsINC code: MMs01118967

Type: Neutral
Formula: C₁₆H₁₂N₂O₄S₂

SMILES:

S1\C(=C\c2c3c(n(c2)C(=O)C)cccc3)\C(=O)N(CC(O)=O)C1=S

InChI:

InChI=1/C16H12N2O4S2/c1-9(19)17-7-10(11-4-2-3-5-12(11)17)6-13-15(22)18(8-14(20)21)16(23)24-13/h2-7H,8H2,1H3,(H,20,21)/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1213 kcal/mol

Physical Properties
Molecular Weight: 360.414 g/mol	logS: -4.81237	SlogP: 2.5872	Reactive groups: 0

Topological Properties
Globularity: 0.134667	Sterimol/B1: 2.40042	Sterimol/B2: 3.26444	Sterimol/B3: 5.45448
Sterimol/B4: 8.13506	Sterimol/L: 15.0965

Surface and Volume Properties
Accessible surface: 556.764	Positive charged surface: 245.278	Negative charged surface: 306.328	Volume: 303.125
Hydrophobic surface: 289.49	Hydrophilic surface: 267.274

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01118968
CHEMSTAR-ZINC04555429