MMsINC Database Search


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MMsINC code: MMs03149424

Type: Neutral
Formula: C₁₁H₁₄IN₃OS

SMILES:

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

InChI:

InChI=1/C11H14IN3OS/c1-11(2,3)9(16)15-10(17)14-8-5-4-7(12)6-13-8/h4-6H,1-3H3,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2321 kcal/mol

Physical Properties
Molecular Weight: 363.223 g/mol	logS: -3.70777	SlogP: 2.5453	Reactive groups: 0

Topological Properties
Globularity: 0.0470462	Sterimol/B1: 2.81995	Sterimol/B2: 3.60243	Sterimol/B3: 3.64228
Sterimol/B4: 5.1157	Sterimol/L: 16.3881

Surface and Volume Properties
Accessible surface: 509.238	Positive charged surface: 260.324	Negative charged surface: 248.913	Volume: 256.5
Hydrophobic surface: 345.817	Hydrophilic surface: 163.421

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.