MMsINC Database Search


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MMsINC code: MMs01643973

Type: Neutral
Formula: C₁₃H₁₂IN₃S

SMILES:

Ic1ccc(NC(=S)Nc2cccnc2)cc1C

InChI:

InChI=1/C13H12IN3S/c1-9-7-10(4-5-12(9)14)16-13(18)17-11-3-2-6-15-8-11/h2-8H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.359 kcal/mol

Physical Properties
Molecular Weight: 369.23 g/mol	logS: -4.36254	SlogP: 3.80352	Reactive groups: 0

Topological Properties
Globularity: 0.0284076	Sterimol/B1: 2.11501	Sterimol/B2: 2.48531	Sterimol/B3: 3.46409
Sterimol/B4: 6.63503	Sterimol/L: 16.193

Surface and Volume Properties
Accessible surface: 499.173	Positive charged surface: 256.131	Negative charged surface: 243.042	Volume: 265.875
Hydrophobic surface: 402.05	Hydrophilic surface: 97.123

Pharmacophoric Properties
Hydrogen bond donors: 2	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.