MMsINC Database Search


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MMsINC code: MMs00668550

Type: Neutral
Formula: C₁₄H₁₂INOS

SMILES:

Ic1cc(NC(=O)CSc2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1236 kcal/mol

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

Topological Properties
Globularity: 0.0125556	Sterimol/B1: 2.59208	Sterimol/B2: 3.45532	Sterimol/B3: 4.09219
Sterimol/B4: 4.3865	Sterimol/L: 17.4927

Surface and Volume Properties
Accessible surface: 529.859	Positive charged surface: 228.426	Negative charged surface: 301.433	Volume: 268.75
Hydrophobic surface: 452.509	Hydrophilic surface: 77.35

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.