MMsINC Database Search


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MMsINC code: MMs00223133

Type: Neutral
Formula: C₁₈H₁₇ClN₄OS

SMILES:

Clc1cc(-n2c(nnc2SCC(=O)NCc2ccccc2)C)ccc1

InChI:

InChI=1/C18H17ClN4OS/c1-13-21-22-18(23(13)16-9-5-8-15(19)10-16)25-12-17(24)20-11-14-6-3-2-4-7-14/h2-10H,11-12H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3977 kcal/mol

Physical Properties
Molecular Weight: 372.88 g/mol	logS: -5.99144	SlogP: 3.90402	Reactive groups: 0

Topological Properties
Globularity: 0.0466134	Sterimol/B1: 2.47712	Sterimol/B2: 3.30493	Sterimol/B3: 4.79262
Sterimol/B4: 7.51992	Sterimol/L: 19.3222

Surface and Volume Properties
Accessible surface: 647.272	Positive charged surface: 328.884	Negative charged surface: 318.388	Volume: 341.25
Hydrophobic surface: 523.147	Hydrophilic surface: 124.125

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.