MMsINC Database Search


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MMsINC code: MMs02112586

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1C(Oc1nc(sc1C)-c1ccncc1)=O

InChI:

InChI=1/C16H10Cl2N2O2S/c1-9-14(20-15(23-9)10-4-6-19-7-5-10)22-16(21)12-3-2-11(17)8-13(12)18/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1598 kcal/mol

Physical Properties
Molecular Weight: 365.24 g/mol	logS: -5.88932	SlogP: 5.03952	Reactive groups: 0

Topological Properties
Globularity: 0.00319754	Sterimol/B1: 2.19083	Sterimol/B2: 2.25529	Sterimol/B3: 2.51187
Sterimol/B4: 9.00004	Sterimol/L: 17.7637

Surface and Volume Properties
Accessible surface: 566.418	Positive charged surface: 273.468	Negative charged surface: 292.95	Volume: 303.875
Hydrophobic surface: 509.682	Hydrophilic surface: 56.736

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.