MMsINC Database Search


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MMsINC code: MMs02247437

Type: Neutral
Formula: C₁₅H₁₉NO₂S₂

SMILES:

S(CCOC(=O)c1ccccc1)C(=S)N1CCCCC1

InChI:

InChI=1/C15H19NO2S2/c17-14(13-7-3-1-4-8-13)18-11-12-20-15(19)16-9-5-2-6-10-16/h1,3-4,7-8H,2,5-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6006 kcal/mol

Physical Properties
Molecular Weight: 309.454 g/mol	logS: -5.10708	SlogP: 3.3474	Reactive groups: 0

Topological Properties
Globularity: 0.0174474	Sterimol/B1: 2.82907	Sterimol/B2: 3.19875	Sterimol/B3: 3.52884
Sterimol/B4: 4.85854	Sterimol/L: 18.6802

Surface and Volume Properties
Accessible surface: 571.275	Positive charged surface: 352.675	Negative charged surface: 218.6	Volume: 296.625
Hydrophobic surface: 453.294	Hydrophilic surface: 117.981

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.