MMsINC Database Search


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MMsINC code: MMs00415953

Type: Neutral
Formula: C₂₀H₁₉ClN₄OS

SMILES:

Clc1ccc(cc1)-c1nc(sc1)N1CCN(CC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C20H19ClN4OS/c21-16-8-6-15(7-9-16)18-14-27-20(23-18)25-12-10-24(11-13-25)19(26)22-17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.354 kcal/mol

Physical Properties
Molecular Weight: 398.918 g/mol	logS: -5.79363	SlogP: 4.8176	Reactive groups: 0

Topological Properties
Globularity: 0.0286163	Sterimol/B1: 2.22773	Sterimol/B2: 3.8496	Sterimol/B3: 4.55361
Sterimol/B4: 5.84366	Sterimol/L: 21.3962

Surface and Volume Properties
Accessible surface: 658.731	Positive charged surface: 358.718	Negative charged surface: 300.013	Volume: 359.375
Hydrophobic surface: 601.612	Hydrophilic surface: 57.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.