MMsINC Database Search


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MMsINC code: MMs01453747

Type: Neutral
Formula: C₁₂H₁₄ClN₅OS

SMILES:

Clc1cc(ccc1)-c1nnc(SCC(=O)NCC)n1N

InChI:

InChI=1/C12H14ClN5OS/c1-2-15-10(19)7-20-12-17-16-11(18(12)14)8-4-3-5-9(13)6-8/h3-6H,2,7,14H2,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2797 kcal/mol

Physical Properties
Molecular Weight: 311.797 g/mol	logS: -5.50618	SlogP: 1.5405	Reactive groups: 0

Topological Properties
Globularity: 0.00804494	Sterimol/B1: 2.45487	Sterimol/B2: 2.61754	Sterimol/B3: 3.37996
Sterimol/B4: 4.94334	Sterimol/L: 18.952

Surface and Volume Properties
Accessible surface: 554.198	Positive charged surface: 295.186	Negative charged surface: 259.012	Volume: 271.5
Hydrophobic surface: 355.705	Hydrophilic surface: 198.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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.