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ASINEX-ZINC04854987

 MMsINC code: MMs00383768
Type: Neutral
Formula: C9H13N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCC(C)C
InChI:   InChI=1/C9H13N3O2S/c1-6(2)5-11-7(13)8(14)12-9-10-3-4-15-9/h3-4,6H,5H2,1-2H3,(H,11,13)(H,10,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.288 g/mol  logS: -1.96166  SlogP: 0.8538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252299  Sterimol/B1: 2.21315  Sterimol/B2: 2.47285  Sterimol/B3: 3.51713
  Sterimol/B4: 5.13705  Sterimol/L: 15.5568 
 
 Surface and Volume Properties
  Accessible surface: 446.949  Positive charged surface: 282.226  Negative charged surface: 164.723  Volume: 206
  Hydrophobic surface: 277.768  Hydrophilic surface: 169.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.