MMsINC Database Search


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MMsINC code: MMs00051030

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S₂

SMILES:

S(CC)c1ncccc1C(=O)NC(CCSC)C(OC)=O

InChI:

InChI=1/C14H20N2O3S2/c1-4-21-13-10(6-5-8-15-13)12(17)16-11(7-9-20-3)14(18)19-2/h5-6,8,11H,4,7,9H2,1-3H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2866 kcal/mol

Physical Properties
Molecular Weight: 328.457 g/mol	logS: -3.53456	SlogP: 2.2181	Reactive groups: 0

Topological Properties
Globularity: 0.169864	Sterimol/B1: 2.44747	Sterimol/B2: 5.66058	Sterimol/B3: 6.47788
Sterimol/B4: 6.80163	Sterimol/L: 15.3502

Surface and Volume Properties
Accessible surface: 610.314	Positive charged surface: 420.531	Negative charged surface: 189.783	Volume: 307
Hydrophobic surface: 459.55	Hydrophilic surface: 150.764

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

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.