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NCID-ZINC01621695

 MMsINC code: MMs02269551
Type: Neutral
Formula: C9H14N2O4S
SMILES:   S(N1C(=O)C(CC1=O)CC)CC(N)C(O)=O
InChI:   InChI=1/C9H14N2O4S/c1-2-5-3-7(12)11(8(5)13)16-4-6(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.287 g/mol  logS: -1.4651  SlogP: -0.1684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19861  Sterimol/B1: 2.35419  Sterimol/B2: 3.29484  Sterimol/B3: 4.30106
  Sterimol/B4: 7.33866  Sterimol/L: 10.863 
 
 Surface and Volume Properties
  Accessible surface: 426.21  Positive charged surface: 259.077  Negative charged surface: 167.133  Volume: 212.875
  Hydrophobic surface: 170.319  Hydrophilic surface: 255.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.