MMsINC Database Search


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MMsINC code: MMs01567058

Type: Neutral
Formula: C₂₀H₁₉ClN₄OS

SMILES:

Clc1ccccc1CNC(=O)CSc1nc(n(n1)-c1ccccc1)C1CC1

InChI:

InChI=1/C20H19ClN4OS/c21-17-9-5-4-6-15(17)12-22-18(26)13-27-20-23-19(14-10-11-14)25(24-20)16-7-2-1-3-8-16/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)=81.7779 kcal/mol

Physical Properties
Molecular Weight: 398.918 g/mol	logS: -6.29294	SlogP: 4.473	Reactive groups: 0

Topological Properties
Globularity: 0.0370876	Sterimol/B1: 2.45501	Sterimol/B2: 3.58345	Sterimol/B3: 4.78333
Sterimol/B4: 8.83743	Sterimol/L: 18.4627

Surface and Volume Properties
Accessible surface: 690.25	Positive charged surface: 363.653	Negative charged surface: 326.597	Volume: 369.375
Hydrophobic surface: 541.747	Hydrophilic surface: 148.503

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.