MMsINC Database Search


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MMsINC code: MMs00202693

Type: Neutral
Formula: C₂₁H₁₂ClN₃O₂S

SMILES:

Clc1c2c(sc1C(=O)Nc1cc(ccc1)-c1oc3cccnc3n1)cccc2

InChI:

InChI=1/C21H12ClN3O2S/c22-17-14-7-1-2-9-16(14)28-18(17)20(26)24-13-6-3-5-12(11-13)21-25-19-15(27-21)8-4-10-23-19/h1-11H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3981 kcal/mol

Physical Properties
Molecular Weight: 405.865 g/mol	logS: -9.50966	SlogP: 6.0102	Reactive groups: 0

Topological Properties
Globularity: 0.0119239	Sterimol/B1: 3.13556	Sterimol/B2: 3.32365	Sterimol/B3: 3.76749
Sterimol/B4: 8.34949	Sterimol/L: 19.6708

Surface and Volume Properties
Accessible surface: 640.162	Positive charged surface: 317.277	Negative charged surface: 316.936	Volume: 349
Hydrophobic surface: 546.473	Hydrophilic surface: 93.689

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: 0

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Ions/Tautomers related molecules: no related molecules available.