MMsINC Database Search


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MMsINC code: MMs03961885

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂S

SMILES:

ClC=1C=Cc2n(C=1)c(Nc1cc3OCOc3cc1)c(n2)-c1ccc(SC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.263 kcal/mol

Physical Properties
Molecular Weight: 409.897 g/mol	logS: -6.74981	SlogP: 5.9172	Reactive groups: 0

Topological Properties
Globularity: 0.0660407	Sterimol/B1: 3.66226	Sterimol/B2: 3.86136	Sterimol/B3: 5.91021
Sterimol/B4: 8.44182	Sterimol/L: 16.0828

Surface and Volume Properties
Accessible surface: 647.999	Positive charged surface: 328.074	Negative charged surface: 319.925	Volume: 362.5
Hydrophobic surface: 523.874	Hydrophilic surface: 124.125

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.