MMsINC Database Search


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MMsINC code: MMs02307929

Type: Neutral
Formula: C₉H₁₁ClN₄S

SMILES:

ClCCSc1nc2c(ncnc2)n1CC

InChI:

InChI=1/C9H11ClN4S/c1-2-14-8-7(5-11-6-12-8)13-9(14)15-4-3-10/h5-6H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0447 kcal/mol

Physical Properties
Molecular Weight: 242.734 g/mol	logS: -4.08158	SlogP: 2.4435	Reactive groups: 1

Topological Properties
Globularity: 0.0535004	Sterimol/B1: 2.06811	Sterimol/B2: 2.5432	Sterimol/B3: 3.38524
Sterimol/B4: 7.94194	Sterimol/L: 13.9949

Surface and Volume Properties
Accessible surface: 447.82	Positive charged surface: 294.679	Negative charged surface: 153.141	Volume: 210.875
Hydrophobic surface: 242.426	Hydrophilic surface: 205.394

Pharmacophoric Properties
Hydrogen bond donors: 0	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.