MMsINC Database Search


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MMsINC code: MMs00265546

Type: Neutral
Formula: C₁₅H₁₁IN₂O₂S

SMILES:

Ic1ccc(NC2SC(=O)N(C2=O)c2ccccc2)cc1

InChI:

InChI=1/C15H11IN2O2S/c16-10-6-8-11(9-7-10)17-13-14(19)18(15(20)21-13)12-4-2-1-3-5-12/h1-9,13,17H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4616 kcal/mol

Physical Properties
Molecular Weight: 410.235 g/mol	logS: -5.52802	SlogP: 3.9292	Reactive groups: 0

Topological Properties
Globularity: 0.05384	Sterimol/B1: 3.44712	Sterimol/B2: 3.92692	Sterimol/B3: 3.93334
Sterimol/B4: 4.22577	Sterimol/L: 17.666

Surface and Volume Properties
Accessible surface: 543.459	Positive charged surface: 219.23	Negative charged surface: 324.229	Volume: 286.625
Hydrophobic surface: 424.407	Hydrophilic surface: 119.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.