MMsINC Database Search


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MMsINC code: MMs00707577

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂S

SMILES:

Clc1ccc(SCC(=O)Nc2cccc(-c3oc4cccnc4n3)c2C)cc1

InChI:

InChI=1/C21H16ClN3O2S/c1-13-16(21-25-20-18(27-21)6-3-11-23-20)4-2-5-17(13)24-19(26)12-28-15-9-7-14(22)8-10-15/h2-11H,12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.365 kcal/mol

Physical Properties
Molecular Weight: 409.897 g/mol	logS: -9.06462	SlogP: 5.58242	Reactive groups: 0

Topological Properties
Globularity: 0.0161196	Sterimol/B1: 2.64142	Sterimol/B2: 3.51021	Sterimol/B3: 3.7366
Sterimol/B4: 6.84391	Sterimol/L: 21.9911

Surface and Volume Properties
Accessible surface: 665.277	Positive charged surface: 343.927	Negative charged surface: 321.35	Volume: 365.5
Hydrophobic surface: 542.49	Hydrophilic surface: 122.787

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.