MMsINC Database Search


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MMsINC code: MMs01546586

Type: Neutral
Formula: C₁₆H₂₁ClN₄OS

SMILES:

Clc1ccc(cc1)-c1nnc(SCC(=O)NCCC)n1CCC

InChI:

InChI=1/C16H21ClN4OS/c1-3-9-18-14(22)11-23-16-20-19-15(21(16)10-4-2)12-5-7-13(17)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8104 kcal/mol

Physical Properties
Molecular Weight: 352.89 g/mol	logS: -6.15101	SlogP: 3.8932	Reactive groups: 0

Topological Properties
Globularity: 0.0139252	Sterimol/B1: 2.71689	Sterimol/B2: 2.90783	Sterimol/B3: 4.98337
Sterimol/B4: 5.78839	Sterimol/L: 21.3059

Surface and Volume Properties
Accessible surface: 628.407	Positive charged surface: 363.173	Negative charged surface: 265.234	Volume: 329.875
Hydrophobic surface: 464.734	Hydrophilic surface: 163.673

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.