MMsINC Database Search


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MMsINC code: MMs01000795

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂S

SMILES:

Clc1ccc(SCC(=O)Nc2ccc(cc2C)-c2oc3cccnc3n2)cc1

InChI:

InChI=1/C21H16ClN3O2S/c1-13-11-14(21-25-20-18(27-21)3-2-10-23-20)4-9-17(13)24-19(26)12-28-16-7-5-15(22)6-8-16/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)=105.443 kcal/mol

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

Topological Properties
Globularity: 0.0053971	Sterimol/B1: 2.049	Sterimol/B2: 2.38087	Sterimol/B3: 2.80095
Sterimol/B4: 7.57265	Sterimol/L: 23.7401

Surface and Volume Properties
Accessible surface: 673.6	Positive charged surface: 355.202	Negative charged surface: 318.398	Volume: 363.5
Hydrophobic surface: 546.618	Hydrophilic surface: 126.982

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.