MMsINC Database Search


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MMsINC code: MMs00686193

Type: Neutral
Formula: C₁₆H₁₁IN₂OS

SMILES:

Ic1ccc(cc1)-c1nc2Sc3cc(OC)ccc3-n2c1

InChI:

InChI=1/C16H11IN2OS/c1-20-12-6-7-14-15(8-12)21-16-18-13(9-19(14)16)10-2-4-11(17)5-3-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1422 kcal/mol

Physical Properties
Molecular Weight: 406.247 g/mol	logS: -6.34984	SlogP: 4.6171	Reactive groups: 0

Topological Properties
Globularity: 0.00257671	Sterimol/B1: 2.37386	Sterimol/B2: 2.37653	Sterimol/B3: 3.23147
Sterimol/B4: 6.03653	Sterimol/L: 19.3723

Surface and Volume Properties
Accessible surface: 553.584	Positive charged surface: 247.254	Negative charged surface: 306.33	Volume: 293.375
Hydrophobic surface: 500.121	Hydrophilic surface: 53.463

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.