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PUBCHEM-ZINC05851650

 MMsINC code: MMs03417103
Type: Ionized
Formula: C10H17N2O3S-
SMILES:   S1CC2NC(O)NC2C1CCCCC(=O)[O-]
InChI:   InChI=1/C10H18N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9-12,15H,1-5H2,(H,13,14)/p-1/t6-,7-,9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.323 g/mol  logS: -0.39145  SlogP: -1.382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573341  Sterimol/B1: 2.34863  Sterimol/B2: 2.87735  Sterimol/B3: 3.69901
  Sterimol/B4: 6.14768  Sterimol/L: 14.9022 
 
 Surface and Volume Properties
  Accessible surface: 462.16  Positive charged surface: 308.504  Negative charged surface: 153.656  Volume: 223
  Hydrophobic surface: 231.126  Hydrophilic surface: 231.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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MMs03417102
PUBCHEM-ZINC05851650