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MMsINC code: MMs00052545

Type: Ionized
Formula: C₁₃H₁₇N₂O₃S₂-

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)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5771 kcal/mol

Physical Properties
Molecular Weight: 313.422 g/mol	logS: -3.38268	SlogP: 0.795	Reactive groups: 0

Topological Properties
Globularity: 0.197272	Sterimol/B1: 3.13461	Sterimol/B2: 3.56178	Sterimol/B3: 6.57427
Sterimol/B4: 7.09375	Sterimol/L: 15.3217

Surface and Volume Properties
Accessible surface: 561.075	Positive charged surface: 326.887	Negative charged surface: 234.187	Volume: 285.75
Hydrophobic surface: 352.058	Hydrophilic surface: 209.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00052544
APOLLO-ZINC02513515