MMsINC Database Search


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MMsINC code: MMs02461975

Type: Neutral
Formula: C₁₃H₁₄S₂

SMILES:

S1CCCSC1=C\C=C/c1ccccc1

InChI:

InChI=1/C13H14S2/c1-2-6-12(7-3-1)8-4-9-13-14-10-5-11-15-13/h1-4,6-9H,5,10-11H2/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2382 kcal/mol

Physical Properties
Molecular Weight: 234.387 g/mol	logS: -5.13941	SlogP: 4.4113	Reactive groups: 0

Topological Properties
Globularity: 0.0571553	Sterimol/B1: 2.62938	Sterimol/B2: 2.98803	Sterimol/B3: 3.42166
Sterimol/B4: 5.65216	Sterimol/L: 13.7983

Surface and Volume Properties
Accessible surface: 448.493	Positive charged surface: 256.351	Negative charged surface: 192.142	Volume: 230.5
Hydrophobic surface: 376.633	Hydrophilic surface: 71.86

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