MMsINC Database Search


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MMsINC code: MMs02657571

Type: Neutral
Formula: C₁₁H₉IN₂S

SMILES:

Ic1cccnc1Sc1nccc(c1)C

InChI:

InChI=1/C11H9IN2S/c1-8-4-6-13-10(7-8)15-11-9(12)3-2-5-14-11/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1529 kcal/mol

Physical Properties
Molecular Weight: 328.177 g/mol	logS: -3.80182	SlogP: 3.54082	Reactive groups: 0

Topological Properties
Globularity: 0.00578804	Sterimol/B1: 2.35968	Sterimol/B2: 2.51224	Sterimol/B3: 4.69014
Sterimol/B4: 5.23434	Sterimol/L: 13.4875

Surface and Volume Properties
Accessible surface: 451.535	Positive charged surface: 237.909	Negative charged surface: 213.626	Volume: 225.875
Hydrophobic surface: 405.288	Hydrophilic surface: 46.247

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.