MMsINC Database Search


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MMsINC code: MMs03784026

Type: Neutral
Formula: C₁₄H₁₆N₂S₂

SMILES:

s1cccc1\C=N\CCCC\N=C\c1sccc1

InChI:

InChI=1/C14H16N2S2/c1(7-15-11-13-5-3-9-17-13)2-8-16-12-14-6-4-10-18-14/h3-6,9-12H,1-2,7-8H2/b15-11+,16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5638 kcal/mol

Physical Properties
Molecular Weight: 276.428 g/mol	logS: -3.39786	SlogP: 4.1278	Reactive groups: 0

Topological Properties
Globularity: 0.031077	Sterimol/B1: 2.66228	Sterimol/B2: 2.88591	Sterimol/B3: 3.18401
Sterimol/B4: 4.23061	Sterimol/L: 19.6568

Surface and Volume Properties
Accessible surface: 568.002	Positive charged surface: 318.601	Negative charged surface: 249.401	Volume: 273.125
Hydrophobic surface: 526.543	Hydrophilic surface: 41.459

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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Ions/Tautomers related molecules: no related molecules available.