MMsINC Database Search


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MMsINC code: MMs01186196

Type: Neutral
Formula: C₁₈H₁₉ClN₄OS

SMILES:

Clc1ccc(cc1)-c1nc2SC=Cn2c1CN1CCN(CC1)C(=O)C

InChI:

InChI=1/C18H19ClN4OS/c1-13(24)22-8-6-21(7-9-22)12-16-17(14-2-4-15(19)5-3-14)20-18-23(16)10-11-25-18/h2-5,10-11H,6-9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6297 kcal/mol

Physical Properties
Molecular Weight: 374.896 g/mol	logS: -4.47532	SlogP: 3.6679	Reactive groups: 0

Topological Properties
Globularity: 0.0914249	Sterimol/B1: 2.54946	Sterimol/B2: 4.49026	Sterimol/B3: 5.49923
Sterimol/B4: 7.87941	Sterimol/L: 15.4208

Surface and Volume Properties
Accessible surface: 586.165	Positive charged surface: 307.263	Negative charged surface: 278.902	Volume: 340.75
Hydrophobic surface: 509.114	Hydrophilic surface: 77.051

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

MMs01186197
COMGENEX-ZINC06690708