MMsINC Database Search


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MMsINC code: MMs01453757

Type: Neutral
Formula: C₁₃H₁₆ClN₅OS

SMILES:

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

InChI:

InChI=1/C13H16ClN5OS/c1-2-6-16-11(20)8-21-13-18-17-12(19(13)15)9-4-3-5-10(14)7-9/h3-5,7H,2,6,8,15H2,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.233 kcal/mol

Physical Properties
Molecular Weight: 325.824 g/mol	logS: -5.70795	SlogP: 1.9306	Reactive groups: 0

Topological Properties
Globularity: 0.00779159	Sterimol/B1: 2.52937	Sterimol/B2: 2.54495	Sterimol/B3: 3.9647
Sterimol/B4: 4.35948	Sterimol/L: 20.1076

Surface and Volume Properties
Accessible surface: 580.001	Positive charged surface: 317.283	Negative charged surface: 262.718	Volume: 288.75
Hydrophobic surface: 381.241	Hydrophilic surface: 198.76

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.