MMsINC Database Search


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MMsINC code: MMs00638449

Type: Neutral
Formula: C₁₄H₁₂INOS

SMILES:

Ic1ccccc1NC(=O)CSc1ccccc1

InChI:

InChI=1/C14H12INOS/c15-12-8-4-5-9-13(12)16-14(17)10-18-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2899 kcal/mol

Physical Properties
Molecular Weight: 369.226 g/mol	logS: -5.39423	SlogP: 4.022	Reactive groups: 0

Topological Properties
Globularity: 0.0119762	Sterimol/B1: 2.56932	Sterimol/B2: 3.10896	Sterimol/B3: 4.37939
Sterimol/B4: 5.07479	Sterimol/L: 16.658

Surface and Volume Properties
Accessible surface: 519.887	Positive charged surface: 224.654	Negative charged surface: 295.233	Volume: 267.75
Hydrophobic surface: 453.412	Hydrophilic surface: 66.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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.