MMsINC Database Search


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MMsINC code: MMs03368229

Type: Neutral
Formula: C₁₀H₁₁IN₂S

SMILES:

ICC1SC(=NC1)Nc1ccccc1

InChI:

InChI=1/C10H11IN2S/c11-6-9-7-12-10(14-9)13-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.726 kcal/mol

Physical Properties
Molecular Weight: 318.182 g/mol	logS: -4.68669	SlogP: 3.0049	Reactive groups: 1

Topological Properties
Globularity: 0.0474093	Sterimol/B1: 2.71237	Sterimol/B2: 3.26586	Sterimol/B3: 3.38476
Sterimol/B4: 4.59018	Sterimol/L: 14.5524

Surface and Volume Properties
Accessible surface: 444.478	Positive charged surface: 227.917	Negative charged surface: 216.561	Volume: 222.25
Hydrophobic surface: 377.672	Hydrophilic surface: 66.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.