MMsINC Database Search


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MMsINC code: MMs01429405

Type: Neutral
Formula: C₁₂H₁₀IN₃OS

SMILES:

Ic1cc(NC(=O)CSc2ncccn2)ccc1

InChI:

InChI=1/C12H10IN3OS/c13-9-3-1-4-10(7-9)16-11(17)8-18-12-14-5-2-6-15-12/h1-7H,8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1427 kcal/mol

Physical Properties
Molecular Weight: 371.202 g/mol	logS: -4.89883	SlogP: 2.812	Reactive groups: 0

Topological Properties
Globularity: 0.0124342	Sterimol/B1: 2.14276	Sterimol/B2: 2.49858	Sterimol/B3: 3.50501
Sterimol/B4: 6.00991	Sterimol/L: 17.4054

Surface and Volume Properties
Accessible surface: 516.73	Positive charged surface: 266.343	Negative charged surface: 250.387	Volume: 257.5
Hydrophobic surface: 409.412	Hydrophilic surface: 107.318

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.