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MMsINC code: MMs00052544

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S₂

SMILES:

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

InChI:

InChI=1/C13H18N2O3S2/c1-3-20-12-9(5-4-7-14-12)11(16)15-10(13(17)18)6-8-19-2/h4-5,7,10H,3,6,8H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4039 kcal/mol

Physical Properties
Molecular Weight: 314.43 g/mol	logS: -3.12223	SlogP: 2.1297	Reactive groups: 0

Topological Properties
Globularity: 0.160912	Sterimol/B1: 2.58178	Sterimol/B2: 4.54912	Sterimol/B3: 5.7887
Sterimol/B4: 6.21443	Sterimol/L: 15.8206

Surface and Volume Properties
Accessible surface: 568.995	Positive charged surface: 362.757	Negative charged surface: 206.238	Volume: 287.5
Hydrophobic surface: 365.417	Hydrophilic surface: 203.578

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00052545
APOLLO-ZINC02513515