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OTAVA-ZINC05552681

 MMsINC code: MMs02601061
Type: Neutral
Formula: C6H9N3S2
SMILES:   s1ccnc1NC(=S)NCC
InChI:   InChI=1/C6H9N3S2/c1-2-7-5(10)9-6-8-3-4-11-6/h3-4H,2H2,1H3,(H2,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.291 g/mol  logS: -2.44341  SlogP: 1.4494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158044  Sterimol/B1: 2.38366  Sterimol/B2: 2.50822  Sterimol/B3: 2.90396
  Sterimol/B4: 4.25063  Sterimol/L: 12.9828 
 
 Surface and Volume Properties
  Accessible surface: 364.951  Positive charged surface: 229.394  Negative charged surface: 135.558  Volume: 164.25
  Hydrophobic surface: 222.128  Hydrophilic surface: 142.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.