MMsINC Database Search


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MMsINC code: MMs00895701

Type: Neutral
Formula: C₁₇H₉ClN₂O₃S

SMILES:

Clc1ccc(nc1)NC(=O)c1sc-2c(c1)C(Oc1c-2cccc1)=O

InChI:

InChI=1/C17H9ClN2O3S/c18-9-5-6-14(19-8-9)20-16(21)13-7-11-15(24-13)10-3-1-2-4-12(10)23-17(11)22/h1-8H,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6481 kcal/mol

Physical Properties
Molecular Weight: 356.789 g/mol	logS: -6.22443	SlogP: 4.2484	Reactive groups: 0

Topological Properties
Globularity: 0.00179931	Sterimol/B1: 2.11464	Sterimol/B2: 2.49737	Sterimol/B3: 2.51957
Sterimol/B4: 7.36456	Sterimol/L: 19.0344

Surface and Volume Properties
Accessible surface: 558.215	Positive charged surface: 244.121	Negative charged surface: 314.095	Volume: 294
Hydrophobic surface: 437.837	Hydrophilic surface: 120.378

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.