MMsINC Database Search


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MMsINC code: MMs02819314

Type: Neutral
Formula: C₁₇H₂₂N₂S₂

SMILES:

S(CCc1ncccc1)CCCSCCc1ncccc1

InChI:

InChI=1/C17H22N2S2/c1-3-10-18-16(6-1)8-14-20-12-5-13-21-15-9-17-7-2-4-11-19-17/h1-4,6-7,10-11H,5,8-9,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9478 kcal/mol

Physical Properties
Molecular Weight: 318.509 g/mol	logS: -3.22437	SlogP: 4.11824	Reactive groups: 0

Topological Properties
Globularity: 0.0230505	Sterimol/B1: 2.63283	Sterimol/B2: 3.18152	Sterimol/B3: 4.20116
Sterimol/B4: 4.5278	Sterimol/L: 21.6824

Surface and Volume Properties
Accessible surface: 645.577	Positive charged surface: 442.695	Negative charged surface: 202.883	Volume: 327.875
Hydrophobic surface: 569.374	Hydrophilic surface: 76.203

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.