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PUBCHEM-ZINC01558845

 MMsINC code: MMs02814459
Type: Neutral
Formula: C7H8N4O2S
SMILES:   S(CCn1c(ncc1[N+](=O)[O-])C)C#N
InChI:   InChI=1/C7H8N4O2S/c1-6-9-4-7(11(12)13)10(6)2-3-14-5-8/h4H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.233 g/mol  logS: -2.4021  SlogP: 1.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14137  Sterimol/B1: 2.15164  Sterimol/B2: 3.10343  Sterimol/B3: 3.44415
  Sterimol/B4: 7.70413  Sterimol/L: 11.9465 
 
 Surface and Volume Properties
  Accessible surface: 395.597  Positive charged surface: 191.449  Negative charged surface: 204.148  Volume: 179.625
  Hydrophobic surface: 181.906  Hydrophilic surface: 213.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.