MMsINC Database Search


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MMsINC code: MMs01015497

Type: Neutral
Formula: C₁₉H₁₉ClN₄OS

SMILES:

Clc1cc(ccc1)CSc1nc2c(n1CC(=O)N1CCCC1)cncc2

InChI:

InChI=1/C19H19ClN4OS/c20-15-5-3-4-14(10-15)13-26-19-22-16-6-7-21-11-17(16)24(19)12-18(25)23-8-1-2-9-23/h3-7,10-11H,1-2,8-9,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.636 kcal/mol

Physical Properties
Molecular Weight: 386.907 g/mol	logS: -5.18474	SlogP: 4.5322	Reactive groups: 0

Topological Properties
Globularity: 0.0937795	Sterimol/B1: 2.40424	Sterimol/B2: 4.16903	Sterimol/B3: 5.75182
Sterimol/B4: 9.54645	Sterimol/L: 15.3282

Surface and Volume Properties
Accessible surface: 656.473	Positive charged surface: 411.937	Negative charged surface: 244.536	Volume: 353.875
Hydrophobic surface: 566.736	Hydrophilic surface: 89.737

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.