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NCID-ZINC01671791

 MMsINC code: MMs02307893
Type: Neutral
Formula: C7H10N4S2
SMILES:   s1cc(nc1N)CSC=1NCCN=1
InChI:   InChI=1/C7H10N4S2/c8-6-11-5(3-12-6)4-13-7-9-1-2-10-7/h3H,1-2,4H2,(H2,8,11)(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.317 g/mol  logS: -2.16763  SlogP: 1.1841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06195  Sterimol/B1: 2.41241  Sterimol/B2: 3.05256  Sterimol/B3: 3.63664
  Sterimol/B4: 5.04484  Sterimol/L: 13.7756 
 
 Surface and Volume Properties
  Accessible surface: 414.007  Positive charged surface: 279.307  Negative charged surface: 134.7  Volume: 185
  Hydrophobic surface: 219.522  Hydrophilic surface: 194.485
 
 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.