MMsINC Database Search


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MMsINC code: MMs00721356

Type: Neutral
Formula: C₁₁H₁₄IN₃OS

SMILES:

Ic1ccc(nc1)NC(=S)NC(=O)CCCC

InChI:

InChI=1/C11H14IN3OS/c1-2-3-4-10(16)15-11(17)14-9-6-5-8(12)7-13-9/h5-7H,2-4H2,1H3,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8307 kcal/mol

Physical Properties
Molecular Weight: 363.223 g/mol	logS: -4.33467	SlogP: 2.6894	Reactive groups: 0

Topological Properties
Globularity: 0.0108923	Sterimol/B1: 2.45945	Sterimol/B2: 2.53958	Sterimol/B3: 3.48642
Sterimol/B4: 4.44193	Sterimol/L: 18.6974

Surface and Volume Properties
Accessible surface: 525.905	Positive charged surface: 296.35	Negative charged surface: 229.555	Volume: 258.875
Hydrophobic surface: 374.633	Hydrophilic surface: 151.272

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.