MMsINC Database Search


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MMsINC code: MMs00683649

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₄S₂

SMILES:

Clc1ccccc1\C=C\1/SC(=S)N(CC(=O)Nc2cc(ccc2)C(O)=O)C/1=O

InChI:

InChI=1/C19H13ClN2O4S2/c20-14-7-2-1-4-11(14)9-15-17(24)22(19(27)28-15)10-16(23)21-13-6-3-5-12(8-13)18(25)26/h1-9H,10H2,(H,21,23)(H,25,26)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.707 kcal/mol

Physical Properties
Molecular Weight: 432.908 g/mol	logS: -6.93807	SlogP: 3.8781	Reactive groups: 0

Topological Properties
Globularity: 0.0470704	Sterimol/B1: 3.28077	Sterimol/B2: 5.15863	Sterimol/B3: 5.41804
Sterimol/B4: 6.14546	Sterimol/L: 18.4585

Surface and Volume Properties
Accessible surface: 651.833	Positive charged surface: 281.81	Negative charged surface: 370.023	Volume: 355.625
Hydrophobic surface: 386.528	Hydrophilic surface: 265.305

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00683650
CHEMBRIDGE-ZINC01186505