MMsINC Database Search


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MMsINC code: MMs03322364

Type: Neutral
Formula: C₁₄H₉ClN₂O₂S

SMILES:

Clc1cc(NC(Sc2oc3c(n2)cccc3)=O)ccc1

InChI:

InChI=1/C14H9ClN2O2S/c15-9-4-3-5-10(8-9)16-13(18)20-14-17-11-6-1-2-7-12(11)19-14/h1-8H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.034 kcal/mol

Physical Properties
Molecular Weight: 304.757 g/mol	logS: -6.42471	SlogP: 4.8054	Reactive groups: 0

Topological Properties
Globularity: 0.0136071	Sterimol/B1: 2.95026	Sterimol/B2: 3.20029	Sterimol/B3: 3.75254
Sterimol/B4: 5.08933	Sterimol/L: 17.3168

Surface and Volume Properties
Accessible surface: 516.841	Positive charged surface: 229.306	Negative charged surface: 287.535	Volume: 257.75
Hydrophobic surface: 431.38	Hydrophilic surface: 85.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.