MMsINC Database Search


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MMsINC code: MMs02543031

Type: Neutral
Formula: C₇H₇IN₂S

SMILES:

Ic1ccc(NC(=S)N)cc1

InChI:

InChI=1/C7H7IN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3114 kcal/mol

Physical Properties
Molecular Weight: 278.117 g/mol	logS: -3.56077	SlogP: 1.9467	Reactive groups: 0

Topological Properties
Globularity: 0.0324353	Sterimol/B1: 2.097	Sterimol/B2: 2.91663	Sterimol/B3: 3.90233
Sterimol/B4: 4.82116	Sterimol/L: 12.6518

Surface and Volume Properties
Accessible surface: 377.881	Positive charged surface: 154.99	Negative charged surface: 222.891	Volume: 174.25
Hydrophobic surface: 227.421	Hydrophilic surface: 150.46

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.