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ENAMINE-ZINC02626444

 MMsINC code: MMs01259115
Type: Neutral
Formula: C8H11N3OS
SMILES:   s1ccnc1\N=C\N1CCOCC1
InChI:   InChI=1/C8H11N3OS/c1-6-13-8(9-1)10-7-11-2-4-12-5-3-11/h1,6-7H,2-5H2/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.262 g/mol  logS: -1.23488  SlogP: 1.1351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050099  Sterimol/B1: 2.83328  Sterimol/B2: 2.94865  Sterimol/B3: 3.23092
  Sterimol/B4: 4.6154  Sterimol/L: 12.9196 
 
 Surface and Volume Properties
  Accessible surface: 395.613  Positive charged surface: 290.849  Negative charged surface: 104.764  Volume: 181.25
  Hydrophobic surface: 325.979  Hydrophilic surface: 69.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.