MMsINC Database Search


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MMsINC code: MMs02568332

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1c2c(sc1C)ncnc2Nc1cc2OCCOc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.054 kcal/mol

Physical Properties
Molecular Weight: 409.897 g/mol	logS: -8.20791	SlogP: 5.83492	Reactive groups: 0

Topological Properties
Globularity: 0.0622738	Sterimol/B1: 3.35867	Sterimol/B2: 3.80191	Sterimol/B3: 6.4685
Sterimol/B4: 7.071	Sterimol/L: 16.6139

Surface and Volume Properties
Accessible surface: 615.48	Positive charged surface: 353.046	Negative charged surface: 258.368	Volume: 359
Hydrophobic surface: 531.883	Hydrophilic surface: 83.597

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: 0

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Ions/Tautomers related molecules: no related molecules available.