MMsINC Database Search


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MMsINC code: MMs00529175

Type: Neutral
Formula: C₁₄H₁₉NO₂S₂

SMILES:

S(CC(=O)Nc1ccc(cc1)C)C(=S)OCCCC

InChI:

InChI=1/C14H19NO2S2/c1-3-4-9-17-14(18)19-10-13(16)15-12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0419 kcal/mol

Physical Properties
Molecular Weight: 297.443 g/mol	logS: -5.81438	SlogP: 3.76832	Reactive groups: 0

Topological Properties
Globularity: 0.011538	Sterimol/B1: 2.50035	Sterimol/B2: 3.08199	Sterimol/B3: 3.10515
Sterimol/B4: 4.85228	Sterimol/L: 21

Surface and Volume Properties
Accessible surface: 577.476	Positive charged surface: 344.448	Negative charged surface: 233.028	Volume: 287.625
Hydrophobic surface: 409.035	Hydrophilic surface: 168.441

Pharmacophoric Properties
Hydrogen bond donors: 1	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.