MMsINC Database Search


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MMsINC code: MMs01015448

Type: Neutral
Formula: C₂₁H₁₈ClN₃OS

SMILES:

Clc1ccccc1Cn1c2c(nc1SCc1ccc(OC)cc1)ccnc2

InChI:

InChI=1/C21H18ClN3OS/c1-26-17-8-6-15(7-9-17)14-27-21-24-19-10-11-23-12-20(19)25(21)13-16-4-2-3-5-18(16)22/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7458 kcal/mol

Physical Properties
Molecular Weight: 395.914 g/mol	logS: -6.38406	SlogP: 5.9667	Reactive groups: 0

Topological Properties
Globularity: 0.0655882	Sterimol/B1: 3.12134	Sterimol/B2: 4.35096	Sterimol/B3: 6.06868
Sterimol/B4: 6.17069	Sterimol/L: 17.4833

Surface and Volume Properties
Accessible surface: 634.018	Positive charged surface: 397.956	Negative charged surface: 236.062	Volume: 365
Hydrophobic surface: 557.079	Hydrophilic surface: 76.939

Pharmacophoric Properties
Hydrogen bond donors: 0	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.