MMsINC Database Search


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MMsINC code: MMs02471660

Type: Neutral
Formula: C₁₂H₁₂N₂OS₂

SMILES:

S1\C(=C/Cc2ncccc2)\C(=O)N(CC)C1=S

InChI:

InChI=1/C12H12N2OS2/c1-2-14-11(15)10(17-12(14)16)7-6-9-5-3-4-8-13-9/h3-5,7-8H,2,6H2,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2861 kcal/mol

Physical Properties
Molecular Weight: 264.373 g/mol	logS: -3.52141	SlogP: 2.38817	Reactive groups: 0

Topological Properties
Globularity: 0.0884078	Sterimol/B1: 2.52896	Sterimol/B2: 2.80453	Sterimol/B3: 4.9227
Sterimol/B4: 5.51558	Sterimol/L: 14.2805

Surface and Volume Properties
Accessible surface: 476.266	Positive charged surface: 258.521	Negative charged surface: 217.745	Volume: 241.625
Hydrophobic surface: 302.565	Hydrophilic surface: 173.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.