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ASINEX-ZINC01408269

 MMsINC code: MMs00253537
Type: Neutral
Formula: C7H14N4O3S
SMILES:   S1(=O)(=O)NC2N(CC)C(=O)N(C2N1)CC
InChI:   InChI=1/C7H14N4O3S/c1-3-10-5-6(9-15(13,14)8-5)11(4-2)7(10)12/h5-6,8-9H,3-4H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.28 g/mol  logS: 0.38834  SlogP: -1.1464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135527  Sterimol/B1: 2.55169  Sterimol/B2: 2.83662  Sterimol/B3: 3.50379
  Sterimol/B4: 7.0007  Sterimol/L: 11.5008 
 
 Surface and Volume Properties
  Accessible surface: 409.096  Positive charged surface: 258.885  Negative charged surface: 150.211  Volume: 192.375
  Hydrophobic surface: 204.052  Hydrophilic surface: 205.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.