MMsINC Database Search


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MMsINC code: MMs02544114

Type: Neutral
Formula: C₁₀H₇IO₂S

SMILES:

Ic1c2c(sc1C(OC)=O)cccc2

InChI:

InChI=1/C10H7IO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1581 kcal/mol

Physical Properties
Molecular Weight: 318.134 g/mol	logS: -4.41148	SlogP: 3.2925	Reactive groups: 0

Topological Properties
Globularity: 0.00699667	Sterimol/B1: 2.37502	Sterimol/B2: 2.37509	Sterimol/B3: 3.67759
Sterimol/B4: 5.78021	Sterimol/L: 12.9991

Surface and Volume Properties
Accessible surface: 408.189	Positive charged surface: 189.636	Negative charged surface: 213.519	Volume: 207.125
Hydrophobic surface: 378.103	Hydrophilic surface: 30.086

Pharmacophoric Properties
Hydrogen bond donors: 0	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.