MMsINC Database Search


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MMsINC code: MMs00135595

Type: Neutral
Formula: C₁₅H₉ClN₂O₃S

SMILES:

Clc1cc(N2C(=O)C=CC2=O)ccc1NC(=O)c1sccc1

InChI:

InChI=1/C15H9ClN2O3S/c16-10-8-9(18-13(19)5-6-14(18)20)3-4-11(10)17-15(21)12-2-1-7-22-12/h1-8H,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6002 kcal/mol

Physical Properties
Molecular Weight: 332.767 g/mol	logS: -5.0339	SlogP: 3.0832	Reactive groups: 1

Topological Properties
Globularity: 0.00813677	Sterimol/B1: 2.21908	Sterimol/B2: 3.03163	Sterimol/B3: 3.48786
Sterimol/B4: 5.73046	Sterimol/L: 17.2171

Surface and Volume Properties
Accessible surface: 518.528	Positive charged surface: 196.501	Negative charged surface: 322.027	Volume: 273
Hydrophobic surface: 407.799	Hydrophilic surface: 110.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.