MMsINC Database Search


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MMsINC code: MMs03886956

Type: Neutral
Formula: C₁₁H₁₀INOS₂

SMILES:

Ic1ccc(cc1)C(=O)CSC=1SCCN=1

InChI:

InChI=1/C11H10INOS2/c12-9-3-1-8(2-4-9)10(14)7-16-11-13-5-6-15-11/h1-4H,5-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3666 kcal/mol

Physical Properties
Molecular Weight: 363.243 g/mol	logS: -5.35195	SlogP: 3.3099	Reactive groups: 0

Topological Properties
Globularity: 0.0126271	Sterimol/B1: 2.37991	Sterimol/B2: 2.38319	Sterimol/B3: 3.15749
Sterimol/B4: 5.67509	Sterimol/L: 16.2295

Surface and Volume Properties
Accessible surface: 496.759	Positive charged surface: 224.438	Negative charged surface: 272.321	Volume: 248.375
Hydrophobic surface: 367.356	Hydrophilic surface: 129.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.