MMsINC Database Search


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MMsINC code: MMs03636573

Type: Neutral
Formula: C₂₂H₂₂ClN₃OS

SMILES:

Clc1ccccc1CN(Cc1cccnc1)C(=S)Nc1ccc(OCC)cc1

InChI:

InChI=1/C22H22ClN3OS/c1-2-27-20-11-9-19(10-12-20)25-22(28)26(15-17-6-5-13-24-14-17)16-18-7-3-4-8-21(18)23/h3-14H,2,15-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.382 kcal/mol

Physical Properties
Molecular Weight: 411.957 g/mol	logS: -6.16532	SlogP: 6.0657	Reactive groups: 0

Topological Properties
Globularity: 0.0591311	Sterimol/B1: 3.66736	Sterimol/B2: 4.21638	Sterimol/B3: 5.91986
Sterimol/B4: 7.99048	Sterimol/L: 18.0605

Surface and Volume Properties
Accessible surface: 661.554	Positive charged surface: 393.526	Negative charged surface: 268.028	Volume: 387.5
Hydrophobic surface: 565.513	Hydrophilic surface: 96.041

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: 1

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Ions/Tautomers related molecules: no related molecules available.