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NCID-ZINC01608583

 MMsINC code: MMs02260006
Type: Tautomer
Formula: C10H18N4S
SMILES:   S(CCN(CC)CC)c1nc(ncc1)N
InChI:   InChI=1/C10H18N4S/c1-3-14(4-2)7-8-15-9-5-6-12-10(11)13-9/h5-6H,3-4,7-8H2,1-2H3,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.7053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.348 g/mol  logS: -2.49533  SlogP: 1.4927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715998  Sterimol/B1: 2.38706  Sterimol/B2: 2.51909  Sterimol/B3: 4.66916
  Sterimol/B4: 6.15381  Sterimol/L: 13.7847 
 
 Surface and Volume Properties
  Accessible surface: 476.649  Positive charged surface: 351.496  Negative charged surface: 125.152  Volume: 230.375
  Hydrophobic surface: 289.121  Hydrophilic surface: 187.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02260005
NCID-ZINC01608583