MMsINC Database Search


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MMsINC code: MMs00240509

Type: Neutral
Formula: C₁₉H₁₈ClN₃OS

SMILES:

Clc1ccccc1NC(=O)CSc1nc(nc2c1cccc2)CCC

InChI:

InChI=1/C19H18ClN3OS/c1-2-7-17-21-15-10-5-3-8-13(15)19(23-17)25-12-18(24)22-16-11-6-4-9-14(16)20/h3-6,8-11H,2,7,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2594 kcal/mol

Physical Properties
Molecular Weight: 371.892 g/mol	logS: -6.90708	SlogP: 4.96647	Reactive groups: 0

Topological Properties
Globularity: 0.020022	Sterimol/B1: 2.03833	Sterimol/B2: 2.6336	Sterimol/B3: 3.07915
Sterimol/B4: 11.0298	Sterimol/L: 17.5876

Surface and Volume Properties
Accessible surface: 639.983	Positive charged surface: 350.758	Negative charged surface: 284.047	Volume: 342.25
Hydrophobic surface: 527.679	Hydrophilic surface: 112.304

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.