MMsINC Database Search


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MMsINC code: MMs00288833

Type: Neutral
Formula: C₁₁H₁₁N₃S₂

SMILES:

s1c2c(nc1NC(=S)NCC=C)cccc2

InChI:

InChI=1/C11H11N3S2/c1-2-7-12-10(15)14-11-13-8-5-3-4-6-9(8)16-11/h2-6H,1,7H2,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7495 kcal/mol

Physical Properties
Molecular Weight: 249.362 g/mol	logS: -4.42791	SlogP: 2.7687	Reactive groups: 0

Topological Properties
Globularity: 0.0108142	Sterimol/B1: 2.22938	Sterimol/B2: 3.15628	Sterimol/B3: 3.90386
Sterimol/B4: 3.9904	Sterimol/L: 16.4965

Surface and Volume Properties
Accessible surface: 463.159	Positive charged surface: 251.831	Negative charged surface: 211.328	Volume: 226.375
Hydrophobic surface: 276.27	Hydrophilic surface: 186.889

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.