MMsINC Database Search


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MMsINC code: MMs02577910

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1c2c(sc1)ncnc2Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H16ClN3O2S/c1-25-16-8-7-14(9-17(16)26-2)24-19-18-15(10-27-20(18)23-11-22-19)12-3-5-13(21)6-4-12/h3-11H,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.135 kcal/mol

Physical Properties
Molecular Weight: 397.886 g/mol	logS: -7.74568	SlogP: 5.7725	Reactive groups: 0

Topological Properties
Globularity: 0.0851811	Sterimol/B1: 3.32553	Sterimol/B2: 4.31873	Sterimol/B3: 5.42725
Sterimol/B4: 7.62757	Sterimol/L: 15.4192

Surface and Volume Properties
Accessible surface: 611.207	Positive charged surface: 362.591	Negative charged surface: 243.579	Volume: 351.25
Hydrophobic surface: 528.256	Hydrophilic surface: 82.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.