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PUBCHEM-ZINC03709622

 MMsINC code: MMs03053510
Type: Ionized
Formula: C7H13N2S+
SMILES:   s1cc(nc1C([NH2+]C)C)C
InChI:   InChI=1/C7H12N2S/c1-5-4-10-7(9-5)6(2)8-3/h4,6,8H,1-3H3/p+1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.261 g/mol  logS: -0.44304  SlogP: 0.80122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120575  Sterimol/B1: 2.4837  Sterimol/B2: 2.57172  Sterimol/B3: 4.1336
  Sterimol/B4: 4.31029  Sterimol/L: 11.5037 
 
 Surface and Volume Properties
  Accessible surface: 363.783  Positive charged surface: 255.203  Negative charged surface: 108.58  Volume: 164.75
  Hydrophobic surface: 281.488  Hydrophilic surface: 82.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03053509
PUBCHEM-ZINC03709622