MMsINC Database Search


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MMsINC code: MMs01468241

Type: Neutral
Formula: C₁₆H₂₁ClN₄OS

SMILES:

Clc1ccc(cc1)-c1nnc(SCC(=O)NC(CC)CC)n1C

InChI:

InChI=1/C16H21ClN4OS/c1-4-13(5-2)18-14(22)10-23-16-20-19-15(21(16)3)11-6-8-12(17)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7019 kcal/mol

Physical Properties
Molecular Weight: 352.89 g/mol	logS: -6.15101	SlogP: 3.8916	Reactive groups: 0

Topological Properties
Globularity: 0.0306657	Sterimol/B1: 2.32239	Sterimol/B2: 2.45494	Sterimol/B3: 4.56715
Sterimol/B4: 6.70033	Sterimol/L: 20.1261

Surface and Volume Properties
Accessible surface: 620.482	Positive charged surface: 362.804	Negative charged surface: 257.678	Volume: 330.75
Hydrophobic surface: 477.173	Hydrophilic surface: 143.309

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.