MMsINC Database Search


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MMsINC code: MMs02879008

Type: Neutral
Formula: C₁₄H₂₃NS₂

SMILES:

S(CCN(CCSCC)c1ccccc1)CC

InChI:

InChI=1/C14H23NS2/c1-3-16-12-10-15(11-13-17-4-2)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8402 kcal/mol

Physical Properties
Molecular Weight: 269.477 g/mol	logS: -3.95047	SlogP: 3.9992	Reactive groups: 0

Topological Properties
Globularity: 0.0553674	Sterimol/B1: 2.46626	Sterimol/B2: 2.97113	Sterimol/B3: 3.18461
Sterimol/B4: 9.58665	Sterimol/L: 16.5366

Surface and Volume Properties
Accessible surface: 561.18	Positive charged surface: 379.647	Negative charged surface: 181.533	Volume: 286.125
Hydrophobic surface: 442.846	Hydrophilic surface: 118.334

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.