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PUBCHEM-ZINC01607201

 MMsINC code: MMs02815990
Type: Neutral
Formula: C6H9N3O2S
SMILES:   S=C1NC(=O)C(CCO)=C(N1)N
InChI:   InChI=1/C6H9N3O2S/c7-4-3(1-2-10)5(11)9-6(12)8-4/h10H,1-2H2,(H4,7,8,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.223 g/mol  logS: -1.3831  SlogP: -1.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902742  Sterimol/B1: 2.21101  Sterimol/B2: 3.72419  Sterimol/B3: 4.08156
  Sterimol/B4: 4.41289  Sterimol/L: 12.2333 
 
 Surface and Volume Properties
  Accessible surface: 359.664  Positive charged surface: 210.944  Negative charged surface: 148.719  Volume: 156.125
  Hydrophobic surface: 71.8157  Hydrophilic surface: 287.8483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.