MMsINC Database Search


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MMsINC code: MMs02125849

Type: Neutral
Formula: C₁₂H₁₈N₄S₂

SMILES:

S(CCc1ccc(cc1)CCSC(N)=N)C(N)=N

InChI:

InChI=1/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.0147 kcal/mol

Physical Properties
Molecular Weight: 282.436 g/mol	logS: -4.50926	SlogP: 2.02488	Reactive groups: 0

Topological Properties
Globularity: 0.0375059	Sterimol/B1: 2.42089	Sterimol/B2: 3.15229	Sterimol/B3: 3.80872
Sterimol/B4: 4.81499	Sterimol/L: 19.3381

Surface and Volume Properties
Accessible surface: 550.673	Positive charged surface: 351.916	Negative charged surface: 198.756	Volume: 271
Hydrophobic surface: 237.606	Hydrophilic surface: 313.067

Pharmacophoric Properties
Hydrogen bond donors: 4	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.