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NCID-ZINC01409857

 MMsINC code: MMs02218552
Type: Neutral
Formula: C4H6N4OS
SMILES:   S=C1NC(C(=O)N)=C(N1)N
InChI:   InChI=1/C4H6N4OS/c5-2-1(3(6)9)7-4(10)8-2/h5H2,(H2,6,9)(H2,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.185 g/mol  logS: -1.63261  SlogP: -1.9228  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.82311e-06  Sterimol/B1: 2.32817  Sterimol/B2: 2.33783  Sterimol/B3: 4.04083
  Sterimol/B4: 5.19004  Sterimol/L: 9.54888 
 
 Surface and Volume Properties
  Accessible surface: 312.527  Positive charged surface: 181.722  Negative charged surface: 130.805  Volume: 127.5
  Hydrophobic surface: 8.6756  Hydrophilic surface: 303.8514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.