MMsINC Database Search


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MMsINC code: MMs02139369

Type: Neutral
Formula: C₁₃H₁₈N₂O₂S₃

SMILES:

S1CCN(CC1)C(SCc1c[nH+]c(C)c([O-])c1CO)=S

InChI:

InChI=1/C13H18N2O2S3/c1-9-12(17)11(7-16)10(6-14-9)8-20-13(18)15-2-4-19-5-3-15/h6,16-17H,2-5,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8571 kcal/mol

Physical Properties
Molecular Weight: 330.497 g/mol	logS: -3.78586	SlogP: 2.54492	Reactive groups: 0

Topological Properties
Globularity: 0.0998534	Sterimol/B1: 3.55984	Sterimol/B2: 3.83594	Sterimol/B3: 4.86578
Sterimol/B4: 5.4922	Sterimol/L: 15.9516

Surface and Volume Properties
Accessible surface: 536.877	Positive charged surface: 353.757	Negative charged surface: 183.121	Volume: 291.75
Hydrophobic surface: 299.747	Hydrophilic surface: 237.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	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.