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NCID-ZINC04887235

 MMsINC code: MMs02412617
Type: Neutral
Formula: C4H11N3OS
SMILES:   S(CCCON)C(N)=N
InChI:   InChI=1/C4H11N3OS/c5-4(6)9-3-1-2-8-7/h1-3,7H2,(H3,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.20115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.218 g/mol  logS: -1.54803  SlogP: -0.10653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275957  Sterimol/B1: 1.59741  Sterimol/B2: 2.39506  Sterimol/B3: 2.50548
  Sterimol/B4: 4.93478  Sterimol/L: 13.1172 
 
 Surface and Volume Properties
  Accessible surface: 346.963  Positive charged surface: 233.098  Negative charged surface: 113.865  Volume: 138.5
  Hydrophobic surface: 117.789  Hydrophilic surface: 229.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.