MMsINC Database Search


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MMsINC code: MMs02657159

Type: Neutral
Formula: C₁₀H₁₂IN₃S

SMILES:

ICC1SC(=NC1)Nc1nc(ccc1)C

InChI:

InChI=1/C10H12IN3S/c1-7-3-2-4-9(13-7)14-10-12-6-8(5-11)15-10/h2-4,8H,5-6H2,1H3,(H,12,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2401 kcal/mol

Physical Properties
Molecular Weight: 333.197 g/mol	logS: -4.0532	SlogP: 2.70832	Reactive groups: 1

Topological Properties
Globularity: 0.0406885	Sterimol/B1: 1.969	Sterimol/B2: 2.90101	Sterimol/B3: 3.12074
Sterimol/B4: 6.79094	Sterimol/L: 14.602

Surface and Volume Properties
Accessible surface: 469.467	Positive charged surface: 258.773	Negative charged surface: 210.695	Volume: 232.125
Hydrophobic surface: 390.265	Hydrophilic surface: 79.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.