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NCID-ZINC01668252

MMsINC code: MMs02304356

Type: Tautomer
Formula: C₁₀H₁₂N₂S₂

SMILES:

s1c2c(nc1SCN(C)C)cccc2

InChI:

InChI=1/C10H12N2S2/c1-12(2)7-13-10-11-8-5-3-4-6-9(8)14-10/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4203 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 224.352 g/mol	logS: -3.29652	SlogP: 2.9075	Reactive groups: 0

Topological Properties
Globularity: 0.0572033	Sterimol/B1: 2.47216	Sterimol/B2: 3.33446	Sterimol/B3: 3.34756
Sterimol/B4: 5.60045	Sterimol/L: 13.3623

Surface and Volume Properties
Accessible surface: 423.952	Positive charged surface: 275.581	Negative charged surface: 148.371	Volume: 211.375
Hydrophobic surface: 344.703	Hydrophilic surface: 79.249

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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Parent related molecule:

MMs02304355
NCID-ZINC01668252