MMsINC Database Search


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MMsINC code: MMs02422994

Type: Neutral
Formula: C₁₆H₂₇NO₂S₂

SMILES:

S(=O)(=O)(N=S(CCCCCC)CCC)c1ccc(cc1)C

InChI:

InChI=1/C16H27NO2S2/c1-4-6-7-8-14-20(13-5-2)17-21(18,19)16-11-9-15(3)10-12-16/h9-12H,4-8,13-14H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0038 kcal/mol

Physical Properties
Molecular Weight: 329.529 g/mol	logS: -5.58085	SlogP: 4.58102	Reactive groups: 0

Topological Properties
Globularity: 0.0628034	Sterimol/B1: 3.32899	Sterimol/B2: 3.3556	Sterimol/B3: 5.287
Sterimol/B4: 6.79555	Sterimol/L: 19.3929

Surface and Volume Properties
Accessible surface: 621.201	Positive charged surface: 405.935	Negative charged surface: 215.266	Volume: 327.75
Hydrophobic surface: 511.815	Hydrophilic surface: 109.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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.