MMsINC Database Search


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MMsINC code: MMs00223135

Type: Neutral
Formula: C₁₈H₁₇ClN₄OS

SMILES:

Clc1cc(-n2c(nnc2SC(C(=O)Nc2ccccc2)C)C)ccc1

InChI:

InChI=1/C18H17ClN4OS/c1-12(17(24)20-15-8-4-3-5-9-15)25-18-22-21-13(2)23(18)16-10-6-7-14(19)11-16/h3-12H,1-2H3,(H,20,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.26 kcal/mol

Physical Properties
Molecular Weight: 372.88 g/mol	logS: -6.37461	SlogP: 4.34842	Reactive groups: 0

Topological Properties
Globularity: 0.0708458	Sterimol/B1: 2.56602	Sterimol/B2: 4.20521	Sterimol/B3: 4.25244
Sterimol/B4: 7.66929	Sterimol/L: 17.0393

Surface and Volume Properties
Accessible surface: 631.226	Positive charged surface: 309.756	Negative charged surface: 321.47	Volume: 337.375
Hydrophobic surface: 519.189	Hydrophilic surface: 112.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.