MMsINC Database Search


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MMsINC code: MMs02171363

Type: Neutral
Formula: C₁₆H₁₉NO₂S₂

SMILES:

S(Cc1ccccc1)CC(=O)NCCSCc1occc1

InChI:

InChI=1/C16H19NO2S2/c18-16(13-21-11-14-5-2-1-3-6-14)17-8-10-20-12-15-7-4-9-19-15/h1-7,9H,8,10-13H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.309 kcal/mol

Physical Properties
Molecular Weight: 321.465 g/mol	logS: -5.03424	SlogP: 4.0952	Reactive groups: 0

Topological Properties
Globularity: 0.0261055	Sterimol/B1: 2.097	Sterimol/B2: 3.60936	Sterimol/B3: 3.70126
Sterimol/B4: 4.22251	Sterimol/L: 22.2019

Surface and Volume Properties
Accessible surface: 628.442	Positive charged surface: 364.894	Negative charged surface: 263.548	Volume: 312.125
Hydrophobic surface: 495.038	Hydrophilic surface: 133.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.