MMsINC Database Search


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MMsINC code: MMs02145769

Type: Neutral
Formula: C₉H₆INS

SMILES:

Ic1sc(cc1)-c1ncccc1

InChI:

InChI=1/C9H6INS/c10-9-5-4-8(12-9)7-3-1-2-6-11-7/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6135 kcal/mol

Physical Properties
Molecular Weight: 287.124 g/mol	logS: -3.44725	SlogP: 3.4147	Reactive groups: 0

Topological Properties
Globularity: 3.8132e-07	Sterimol/B1: 2.35772	Sterimol/B2: 2.35828	Sterimol/B3: 2.66944
Sterimol/B4: 4.84548	Sterimol/L: 13.4933

Surface and Volume Properties
Accessible surface: 392.524	Positive charged surface: 152.691	Negative charged surface: 239.833	Volume: 187.875
Hydrophobic surface: 378.366	Hydrophilic surface: 14.158

Pharmacophoric Properties
Hydrogen bond donors: 0	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.