MMsINC Database Search


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MMsINC code: MMs00942557

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂S

SMILES:

Clc1ccc(SCC(=O)Nc2cc(ccc2C)-c2oc3cccnc3n2)cc1

InChI:

InChI=1/C21H16ClN3O2S/c1-13-4-5-14(21-25-20-18(27-21)3-2-10-23-20)11-17(13)24-19(26)12-28-16-8-6-15(22)7-9-16/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)=104.769 kcal/mol

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

Topological Properties
Globularity: 0.00878812	Sterimol/B1: 2.28005	Sterimol/B2: 2.67089	Sterimol/B3: 2.77022
Sterimol/B4: 10.8925	Sterimol/L: 20.8952

Surface and Volume Properties
Accessible surface: 677.912	Positive charged surface: 355.518	Negative charged surface: 322.394	Volume: 366.125
Hydrophobic surface: 548.459	Hydrophilic surface: 129.453

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.