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ENAMINE-ZINC03413007

 MMsINC code: MMs01427044
Type: Neutral
Formula: C9H8N4O2S3
SMILES:   s1ccc(C(=O)N)c1NC(=O)CSc1scnn1
InChI:   InChI=1/C9H8N4O2S3/c10-7(15)5-1-2-16-8(5)12-6(14)3-17-9-13-11-4-18-9/h1-2,4H,3H2,(H2,10,15)(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.387 g/mol  logS: -4.55805  SlogP: 1.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0037576  Sterimol/B1: 2.37451  Sterimol/B2: 2.3756  Sterimol/B3: 3.70345
  Sterimol/B4: 5.21467  Sterimol/L: 16.028 
 
 Surface and Volume Properties
  Accessible surface: 483.779  Positive charged surface: 225.344  Negative charged surface: 258.435  Volume: 234.875
  Hydrophobic surface: 235.206  Hydrophilic surface: 248.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.