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PUBCHEM-ZINC03870807

 MMsINC code: MMs03079929
Type: Ionized
Formula: C10H16N3O2S-
SMILES:   S1CC2NC(=NC2C1CCCCC(=O)[O-])N
InChI:   InChI=1/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/p-1/t6-,7+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.323 g/mol  logS: -1.83817  SlogP: -0.9328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822087  Sterimol/B1: 2.42283  Sterimol/B2: 2.67753  Sterimol/B3: 4.16945
  Sterimol/B4: 6.4623  Sterimol/L: 14.362 
 
 Surface and Volume Properties
  Accessible surface: 460.533  Positive charged surface: 307.982  Negative charged surface: 152.551  Volume: 222
  Hydrophobic surface: 200.306  Hydrophilic surface: 260.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03079928
PUBCHEM-ZINC03870807